Pr5(Mo3Se4)12

高熵材料 HEA 传统材料 TRA

MP-ID: mp-685447 · 空间群: P-1 (#2)

Materials Project API

基础信息

化学式

Pr5(Mo3Se4)12

MP-ID

mp-685447

元素数

位点数

178

密度

6.9286

g/cm³

体积

3,809.92

Å³

晶胞参数 a

6.8294

晶胞参数 b

81.8580

晶胞参数 c

9.7541

α 角

44.35

β 角

88.26

γ 角

88.72

空间群

P-1

点群

-1

晶体系统

Triclinic

Bravais 格子

稳定性

堆积分数

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
1.54	57.2196	65.6	(0,1,0)
3.09	28.6098	5.3	(0,2,0)
6.18	14.3049	1.3	(0,4,0)
7.73	11.4439	2.4	(0,5,0)
9.07	9.7496	2.2	(0,6,1)
9.20	9.6114	1.6	(0,7,1)
9.20	9.6108	1.6	(0,5,1)
9.27	9.5366	2.3	(0,6,0)
10.82	8.1742	1.3	(0,7,0)
11.93	7.4208	1.0	(0,1,1)
12.97	6.8262	91.8	(1,0,0)
12.98	6.8181	92.0	(0,12,1)
12.99	6.8168	92.4	(0,0,1)
18.19	4.8776	26.7	(1,12,1)
18.20	4.8748	27.1	(0,12,2)
18.20	4.8742	26.9	(1,0,1)
18.58	4.7744	25.0	(1,0,-1)
18.59	4.7722	25.1	(1,-12,-1)
18.61	4.7683	25.0	(0,12,0)
22.08	4.0254	23.7	(1,12,2)
22.74	3.9113	11.3	(1,-12,-2)
22.74	3.9105	11.4	(1,12,0)
22.76	3.9076	11.3	(1,-12,0)
26.11	3.4131	6.9	(2,0,0)

获取直接链接

能量属性

形成能/原子

-0.77848

eV/atom

能量/原子

-20.69495

eV/atom

凸包距离

0.0411

eV/atom

未修正能量

-7.2242

eV/atom

体积/原子

21.40

Å³

c/a 比

1.4283

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.1459

μB

磁有序

磁性位点数

磁化强度/体积

0.000040

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Se · 0.539

元素家族

Metalloid-Nonmetal

溶质分数

0.461

间隙分数

0.000

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.8609

高熵判据（>1.0 视为高熵）

混合熵 ΔS

7.1572

J/mol·K

Ω 参数

0.0000

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

13.954%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.3441

越小混合越稳定

VEC

4.753

价电子浓度，影响相稳定性

混合焓 ΔH_mix

0.000

kJ/mol 且负值为放热混合

熵归一化

0.7836

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaabmzzj

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-685447

参考引用

The crystal structure and related material properties of Pr5(Mo3Se4)12 were obtained from the Materials Project database (MP-ID: mp-685447, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Pr5(Mo3Se4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82940018
_cell_length_b   81.85798103
_cell_length_c   9.75412810
_cell_angle_alpha   44.34774317
_cell_angle_beta   88.25790910
_cell_angle_gamma   88.72178530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr5(Mo3Se4)12
_chemical_formula_sum   'Pr10 Mo72 Se96'
_cell_volume   3809.91590486
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Pr  Pr0  1  0.99986232  0.24983927  0.00120211  1.0
  Pr  Pr1  1  0.00005917  0.41668250  0.99989775  1.0
  Pr  Pr2  1  0.00000510  0.50000440  0.99996792  1.0
  Pr  Pr3  1  -0.00000327  0.58333270  -0.00000172  1.0
  Pr  Pr4  1  0.99995462  0.74999255  0.00005266  1.0
  Pr  Pr5  1  0.00025263  0.83335943  0.99979885  1.0
  Pr  Pr6  1  0.00011907  0.91682247  0.99883096  1.0
  Pr  Pr7  1  0.00000495  0.08333399  -0.00000835  1.0
  Pr  Pr8  1  0.99974808  0.33330892  0.00019207  1.0
  Pr  Pr9  1  -0.00000877  0.66666004  0.00004898  1.0
  Mo  Mo10  1  0.23417385  0.07197708  0.56035081  1.0
  Mo  Mo11  1  0.23591237  0.15531930  0.55819704  1.0
  Mo  Mo12  1  0.23481239  0.23835476  0.56092001  1.0
  Mo  Mo13  1  0.23551097  0.32178853  0.56087194  1.0
  Mo  Mo14  1  0.23589386  0.40518229  0.56079092  1.0
  Mo  Mo15  1  0.23560444  0.48849790  0.56084375  1.0
  Mo  Mo16  1  0.23564729  0.57183697  0.56081135  1.0
  Mo  Mo17  1  0.23590155  0.65517442  0.56078506  1.0
  Mo  Mo18  1  0.42404307  0.02676480  0.23512273  1.0
  Mo  Mo19  1  0.23609682  0.73850066  0.56088302  1.0
  Mo  Mo20  1  0.42244984  0.11046626  0.23670570  1.0
  Mo  Mo21  1  0.23525636  0.82180569  0.56095947  1.0
  Mo  Mo22  1  0.44341898  0.01547962  0.57834391  1.0
  Mo  Mo23  1  0.42429384  0.19343884  0.23474606  1.0
  Mo  Mo24  1  0.23502960  0.90538517  0.56054940  1.0
  Mo  Mo25  1  0.43829161  0.09916465  0.57486578  1.0
  Mo  Mo26  1  0.42342623  0.27702051  0.23638159  1.0
  Mo  Mo27  1  0.23597510  0.98870105  0.55809264  1.0
  Mo  Mo28  1  0.44328567  0.18211337  0.57892489  1.0
  Mo  Mo29  1  0.42308528  0.36037733  0.23623874  1.0
  Mo  Mo30  1  0.43980294  0.26560581  0.57728010  1.0
  Mo  Mo31  1  0.42306337  0.44373858  0.23610048  1.0
  Mo  Mo32  1  0.43950557  0.34887753  0.57687174  1.0
  Mo  Mo33  1  0.42302455  0.52709150  0.23592648  1.0
  Mo  Mo34  1  0.43917685  0.43225917  0.57717029  1.0
  Mo  Mo35  1  0.42301806  0.61039895  0.23608445  1.0
  Mo  Mo36  1  0.43923176  0.51561407  0.57702600  1.0
  Mo  Mo37  1  0.56167168  0.06750407  0.42508108  1.0
  Mo  Mo38  1  0.42305559  0.69370894  0.23635249  1.0
  Mo  Mo39  1  0.43935460  0.59893070  0.57703042  1.0
  Mo  Mo40  1  0.55651075  0.15116704  0.42168202  1.0
  Mo  Mo41  1  0.57753093  0.05619785  0.76336242  1.0
  Mo  Mo42  1  0.42292482  0.77706042  0.23631434  1.0
  Mo  Mo43  1  0.43928996  0.68224947  0.57709180  1.0
  Mo  Mo44  1  0.56261379  0.23421243  0.42523719  1.0
  Mo  Mo45  1  0.57588701  0.13988892  0.76501788  1.0
  Mo  Mo46  1  0.42305051  0.86042094  0.23598081  1.0
  Mo  Mo47  1  0.43926690  0.76558816  0.57710764  1.0
  Mo  Mo48  1  0.56060680  0.31777381  0.42329242  1.0
  Mo  Mo49  1  0.57800010  0.22282123  0.76341628  1.0
  Mo  Mo50  1  0.42200867  0.94384825  0.23653662  1.0
  Mo  Mo51  1  0.43929163  0.84890751  0.57675225  1.0
  Mo  Mo52  1  0.56066936  0.40105570  0.42292593  1.0
  Mo  Mo53  1  0.57690752  0.30626907  0.76376762  1.0
  Mo  Mo54  1  0.43741234  0.93245217  0.57476609  1.0
  Mo  Mo55  1  0.56076901  0.48439725  0.42292602  1.0
  Mo  Mo56  1  0.57707013  0.38959200  0.76388326  1.0
  Mo  Mo57  1  0.56078210  0.56774012  0.42295885  1.0
  Mo  Mo58  1  0.57696565  0.47292995  0.76395610  1.0
  Mo  Mo59  1  0.56079611  0.65107833  0.42295171  1.0
  Mo  Mo60  1  0.57699694  0.55625624  0.76395129  1.0
  Mo  Mo61  1  0.56072712  0.73441281  0.42289628  1.0
  Mo  Mo62  1  0.57699332  0.63960008  0.76377050  1.0
  Mo  Mo63  1  0.56044070  0.81776800  0.42313845  1.0
  Mo  Mo64  1  0.76401946  0.01134690  0.44183964  1.0
  Mo  Mo65  1  0.57693255  0.72295013  0.76367858  1.0
  Mo  Mo66  1  0.56022215  0.90106313  0.42269116  1.0
  Mo  Mo67  1  0.76584445  0.09469772  0.43961390  1.0
  Mo  Mo68  1  0.57690009  0.80627318  0.76395416  1.0
  Mo  Mo69  1  0.55667669  0.98455763  0.42114814  1.0
  Mo  Mo70  1  0.76421040  0.17795775  0.44198564  1.0
  Mo  Mo71  1  0.57651636  0.88964095  0.76366957  1.0
  Mo  Mo72  1  0.76492567  0.26128932  0.43937751  1.0
  Mo  Mo73  1  0.57566442  0.97324013  0.76506154  1.0
  Mo  Mo74  1  0.76450448  0.34484598  0.43913366  1.0
  Mo  Mo75  1  0.76413124  0.42816296  0.43916182  1.0
  Mo  Mo76  1  0.76445777  0.51150207  0.43916903  1.0
  Mo  Mo77  1  0.76428200  0.59483666  0.43912400  1.0
  Mo  Mo78  1  0.76400718  0.67815874  0.43921366  1.0
  Mo  Mo79  1  0.76395617  0.76147416  0.43927334  1.0
  Mo  Mo80  1  0.76484324  0.84488217  0.43912293  1.0
  Mo  Mo81  1  0.76519799  0.92832116  0.43904336  1.0
  Se  Se82  1  0.12210864  0.03136347  0.37891461  1.0
  Se  Se83  1  0.12304541  0.11453770  0.37666733  1.0
  Se  Se84  1  0.12222347  0.19801470  0.37907450  1.0
  Se  Se85  1  0.12244545  0.28150872  0.37692804  1.0
  Se  Se86  1  0.12175058  0.36480906  0.37611424  1.0
  Se  Se87  1  0.12176767  0.44815652  0.37636753  1.0
  Se  Se88  1  0.23746137  0.00006973  0.23742546  1.0
  Se  Se89  1  0.12158689  0.53150348  0.37623170  1.0
  Se  Se90  1  0.24218905  0.08318281  0.24268543  1.0
  Se  Se91  1  0.12160459  0.61482713  0.37625032  1.0
  Se  Se92  1  0.23704210  0.16677551  0.23730634  1.0
  Se  Se93  1  0.24361806  0.06196798  0.87814882  1.0
  Se  Se94  1  0.12164074  0.69815487  0.37626208  1.0
  Se  Se95  1  0.24205905  0.24990400  0.24233613  1.0
  Se  Se96  1  0.24988630  0.14548244  0.87651964  1.0
  Se  Se97  1  0.12175140  0.78148470  0.37641886  1.0
  Se  Se98  1  0.24114894  0.33333688  0.24210130  1.0
  Se  Se99  1  0.24360395  0.22873908  0.87717868  1.0
  Se  Se100  1  0.12161180  0.86482539  0.37610537  1.0
  Se  Se101  1  0.24174341  0.41665186  0.24176776  1.0
  Se  Se102  1  0.24542020  0.31205736  0.87823255  1.0
  Se  Se103  1  0.12249241  0.94787750  0.37580371  1.0
  Se  Se104  1  0.24164963  0.49999565  0.24175770  1.0
  Se  Se105  1  0.24589002  0.39546209  0.87819817  1.0
  Se  Se106  1  0.24164431  0.58332081  0.24184810  1.0
  Se  Se107  1  0.24577933  0.47878075  0.87823782  1.0
  Se  Se108  1  0.37779843  0.03100279  0.75053565  1.0
  Se  Se109  1  0.24171235  0.66664511  0.24186561  1.0
  Se  Se110  1  0.24586922  0.56211010  0.87830797  1.0
  Se  Se111  1  0.37696554  0.11390843  0.75568996  1.0
  Se  Se112  1  0.24179861  0.74997300  0.24180456  1.0
  Se  Se113  1  0.24592062  0.64543972  0.87829596  1.0
  Se  Se114  1  0.37689106  0.19768938  0.75075657  1.0
  Se  Se115  1  0.24138363  0.83329033  0.24213427  1.0
  Se  Se116  1  0.24589199  0.72878520  0.87826201  1.0
  Se  Se117  1  0.37623259  0.28054983  0.75513901  1.0
  Se  Se118  1  0.24191483  0.91657183  0.24238552  1.0
  Se  Se119  1  0.24571993  0.81205817  0.87823991  1.0
  Se  Se120  1  0.37627460  0.36392010  0.75429827  1.0
  Se  Se121  1  0.24549818  0.89538331  0.87885895  1.0
  Se  Se122  1  0.37624200  0.44726412  0.75440137  1.0
  Se  Se123  1  0.25023317  0.97882893  0.87649685  1.0
  Se  Se124  1  0.37618815  0.53059370  0.75444062  1.0
  Se  Se125  1  0.37624238  0.61393245  0.75432752  1.0
  Se  Se126  1  0.37622648  0.69727690  0.75428323  1.0
  Se  Se127  1  0.37613802  0.78059252  0.75450732  1.0
  Se  Se128  1  0.37697637  0.86388419  0.75440847  1.0
  Se  Se129  1  0.37689584  0.94728670  0.75533550  1.0
  Se  Se130  1  0.62304719  0.05275491  0.24432335  1.0
  Se  Se131  1  0.62217977  0.13566092  0.24945917  1.0
  Se  Se132  1  0.62310958  0.21939110  0.24460245  1.0
  Se  Se133  1  0.62306854  0.30278456  0.24564237  1.0
  Se  Se134  1  0.62377337  0.38606462  0.24553418  1.0
  Se  Se135  1  0.62371384  0.46940524  0.24556349  1.0
  Se  Se136  1  0.75009623  0.02118032  0.12350354  1.0
  Se  Se137  1  0.62376308  0.55274501  0.24558908  1.0
  Se  Se138  1  0.75640269  0.10470103  0.12185336  1.0
  Se  Se139  1  0.62388555  0.63607283  0.24561448  1.0
  Se  Se140  1  0.74980068  0.18784596  0.12343301  1.0
  Se  Se141  1  0.75780585  0.08348563  0.75730746  1.0
  Se  Se142  1  0.62382014  0.71939200  0.24571587  1.0
  Se  Se143  1  0.75447800  0.27128665  0.12107237  1.0
  Se  Se144  1  0.76256329  0.16659855  0.76260815  1.0
  Se  Se145  1  0.62372683  0.80274092  0.24570555  1.0
  Se  Se146  1  0.75425141  0.35460157  0.12181945  1.0
  Se  Se147  1  0.75808989  0.25009519  0.75766157  1.0
  Se  Se148  1  0.62378438  0.88613173  0.24476741  1.0
  Se  Se149  1  0.75420806  0.43788940  0.12171139  1.0
  Se  Se150  1  0.75855982  0.33336992  0.75782382  1.0
  Se  Se151  1  0.62310628  0.96897951  0.24924511  1.0
  Se  Se152  1  0.75416586  0.52123719  0.12166326  1.0
  Se  Se153  1  0.75822838  0.41668983  0.75817527  1.0
  Se  Se154  1  0.75406624  0.60456103  0.12163960  1.0
  Se  Se155  1  0.75831787  0.50002564  0.75811768  1.0
  Se  Se156  1  0.87699169  0.05212821  0.62332280  1.0
  Se  Se157  1  0.75410461  0.68787874  0.12176999  1.0
  Se  Se158  1  0.75831653  0.58335134  0.75815067  1.0
  Se  Se159  1  0.87792382  0.13529921  0.62108495  1.0
  Se  Se160  1  0.75414575  0.77119599  0.12184139  1.0
  Se  Se161  1  0.75828650  0.66667495  0.75820324  1.0
  Se  Se162  1  0.87752453  0.21879040  0.62418781  1.0
  Se  Se163  1  0.75467144  0.85460938  0.12171892  1.0
  Se  Se164  1  0.75829730  0.75001119  0.75824805  1.0
  Se  Se165  1  0.87830375  0.30184157  0.62394374  1.0
  Se  Se166  1  0.75634876  0.93793252  0.12279276  1.0
  Se  Se167  1  0.75899269  0.83332510  0.75799475  1.0
  Se  Se168  1  0.87828486  0.38517428  0.62359708  1.0
  Se  Se169  1  0.75790885  0.91676144  0.75766275  1.0
  Se  Se170  1  0.87842313  0.46851321  0.62363363  1.0
  Se  Se171  1  0.76291430  0.99988718  0.76270007  1.0
  Se  Se172  1  0.87836780  0.55184786  0.62366796  1.0
  Se  Se173  1  0.87832018  0.63517082  0.62380075  1.0
  Se  Se174  1  0.87821368  0.71851100  0.62370746  1.0
  Se  Se175  1  0.87833507  0.80184318  0.62394205  1.0
  Se  Se176  1  0.87754950  0.88515908  0.62305308  1.0
  Se  Se177  1  0.87777114  0.96865678  0.62093141  1.0

获取直接链接