Pr5(Mo3Se4)12
传统材料 TRAMP-ID: mp-685447 · 空间群: P-1 (#2)
基础信息
化学式
Pr5(Mo3Se4)12
MP-ID
mp-685447
元素数
3
位点数
178
密度
6.9286
g/cm³
体积
3,809.92
ų
晶胞参数 a
6.8294
Å
晶胞参数 b
81.8580
Å
晶胞参数 c
9.7541
Å
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
aP
稳定性
No
堆积分数
-
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
ų
c/a 比
1.4283
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.1459
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000040
μB/ų
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
N/A
溶质分数
0.461
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.545
家族
Se-rich Multi-Component
基质元素
Se · 0.539
关联任务
关联的计算任务 ID（1 个）
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
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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