Ba14Ir8(PdO11)3

高熵材料 HEA

MP-ID: mp-738639 · 空间群: C2 (#5)

Materials Project API

基础信息

化学式

Ba14Ir8(PdO11)3

MP-ID

mp-738639

元素数

位点数

174

密度

7.6671

g/cm³

体积

2,798.80

Å³

晶胞参数 a

10.2833

晶胞参数 b

10.2726

晶胞参数 c

30.5829

α 角

90.00

β 角

89.98

γ 角

119.97

空间群

点群

晶体系统

Monoclinic

Bravais 格子

稳定性

Yes

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
2.89	30.5829	1.1	(0,0,1)
8.67	10.1943	2.3	(0,0,3)
13.20	6.7096	4.7	(1,0,3)
13.20	6.7049	1.2	(0,1,3)
13.21	6.7035	6.3	(0,1,-3)
17.25	5.1416	33.9	(1,1,0)
17.26	5.1363	19.9	(1,-2,0)
17.60	5.0403	1.4	(0,1,-5)
19.34	4.5901	2.2	(1,1,-3)
20.08	4.4226	1.8	(0,1,-6)
26.77	3.3300	13.7	(1,1,7)
26.77	3.3300	13.7	(2,-1,7)
26.78	3.3287	27.7	(1,1,-7)
26.79	3.3279	21.0	(1,-2,7)
27.91	3.1972	1.5	(2,1,3)
30.09	2.9696	48.9	(3,0,0)
30.13	2.9665	100.0	(0,3,0)
33.77	2.6539	9.9	(0,1,11)
33.78	2.6537	4.9	(1,0,-11)
34.90	2.5708	1.9	(2,2,0)
36.74	2.4460	1.2	(1,1,11)
36.75	2.4452	1.8	(1,1,-11)
36.76	2.4450	1.6	(1,-2,11)
37.48	2.3998	1.5	(1,3,3)

获取直接链接

能量属性

形成能/原子

-2.11627

eV/atom

能量/原子

-6.88171

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-6.4908

eV/atom

体积/原子

16.09

Å³

c/a 比

2.9740

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

11.3307

μB

磁有序

磁性位点数

磁化强度/体积

0.004050

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

O · 0.569

元素家族

Metalloid-Nonmetal

溶质分数

0.431

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

1.0904

高熵判据（>1.0 视为高熵）

混合熵 ΔS

9.0655

J/mol·K

Ω 参数

9.4654

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

58.002%

δr < 6.6% 利于单相固溶

电负性差 Δχ

1.0665

越小混合越稳定

VEC

4.517

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-0.713

kJ/mol 且负值为放热混合

熵归一化

0.7866

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaabqarf

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-738639

参考引用

The crystal structure and related material properties of Ba14Ir8(PdO11)3 were obtained from the Materials Project database (MP-ID: mp-738639, 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_Ba14Ir8(PdO11)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28328038
_cell_length_b   10.27262313
_cell_length_c   30.58291619
_cell_angle_alpha   90.00000001
_cell_angle_beta   89.97850105
_cell_angle_gamma   119.96572156
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba14Ir8(PdO11)3
_chemical_formula_sum   'Ba42 Ir24 Pd9 O99'
_cell_volume   2798.80360997
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.65689288  0.00698030  0.00015731  1.0
  Ba  Ba1  1  0.34310712  0.35008742  0.99984269  1.0
  Ba  Ba2  1  0.00000000  0.63778611  0.00000000  1.0
  Ba  Ba3  1  0.33399525  0.02472759  0.92947231  1.0
  Ba  Ba4  1  0.68908892  0.66600482  0.92946749  1.0
  Ba  Ba5  1  0.98929602  0.32044991  0.93077673  1.0
  Ba  Ba6  1  0.66600475  0.69073234  0.07052769  1.0
  Ba  Ba7  1  0.01070398  0.33115389  0.06922327  1.0
  Ba  Ba8  1  0.31091108  0.97691590  0.07053251  1.0
  Ba  Ba9  1  0.32631510  0.33019055  0.85783165  1.0
  Ba  Ba10  1  0.99503938  0.66195266  0.85438671  1.0
  Ba  Ba11  1  0.67082940  0.99912585  0.85802526  1.0
  Ba  Ba12  1  0.67368490  0.00387545  0.14216835  1.0
  Ba  Ba13  1  0.32917060  0.32829645  0.14197474  1.0
  Ba  Ba14  1  0.00496062  0.66691328  0.14561329  1.0
  Ba  Ba15  1  0.67598628  0.66966906  0.78139739  1.0
  Ba  Ba16  1  0.00512182  0.33837443  0.78798041  1.0
  Ba  Ba17  1  0.33274087  0.00131963  0.78408172  1.0
  Ba  Ba18  1  0.32401372  0.99368279  0.21860261  1.0
  Ba  Ba19  1  0.66725913  0.66857876  0.21591828  1.0
  Ba  Ba20  1  0.99487818  0.33325261  0.21201959  1.0
  Ba  Ba21  1  0.31203461  0.33504576  0.71113398  1.0
  Ba  Ba22  1  0.00701689  0.67720266  0.71016198  1.0
  Ba  Ba23  1  0.66730603  0.97629006  0.71123558  1.0
  Ba  Ba24  1  0.68796539  0.02301115  0.28886602  1.0
  Ba  Ba25  1  0.33269397  0.30898403  0.28876442  1.0
  Ba  Ba26  1  0.99298311  0.67018577  0.28983802  1.0
  Ba  Ba27  1  0.35554777  0.99836981  0.64049801  1.0
  Ba  Ba28  1  0.65782314  0.65395568  0.64080196  1.0
  Ba  Ba29  1  0.99777631  0.36033705  0.64093914  1.0
  Ba  Ba30  1  0.64445223  0.64282204  0.35950199  1.0
  Ba  Ba31  1  0.00222369  0.36256074  0.35906086  1.0
  Ba  Ba32  1  0.34217686  0.99613254  0.35919804  1.0
  Ba  Ba33  1  0.33695131  0.31223794  0.57021058  1.0
  Ba  Ba34  1  0.98285927  0.66709423  0.56992162  1.0
  Ba  Ba35  1  0.68116056  0.01164800  0.57060523  1.0
  Ba  Ba36  1  0.66304869  0.97528664  0.42978942  1.0
  Ba  Ba37  1  0.31883944  0.33048744  0.42939477  1.0
  Ba  Ba38  1  0.01714073  0.68423496  0.43007838  1.0
  Ba  Ba39  1  0.66844546  0.66731428  0.50181158  1.0
  Ba  Ba40  1  1.00000000  0.33719354  0.50000000  1.0
  Ba  Ba41  1  0.33155454  0.99886882  0.49818842  1.0
  Ir  Ir42  1  0.66220406  0.33219455  0.88942238  1.0
  Ir  Ir43  1  0.33779594  0.66999049  0.11057762  1.0
  Ir  Ir44  1  0.67239305  0.33784174  0.61209378  1.0
  Ir  Ir45  1  0.32760695  0.66544869  0.38790622  1.0
  Ir  Ir46  1  0.98926949  0.99470984  0.54432539  1.0
  Ir  Ir47  1  0.01073051  0.00544035  0.45567461  1.0
  Ir  Ir48  1  0.66570732  0.33115009  0.52394879  1.0
  Ir  Ir49  1  0.33429268  0.66544277  0.47605121  1.0
  Ir  Ir50  1  0.33399349  0.66960973  0.66862413  1.0
  Ir  Ir51  1  0.66600651  0.33561624  0.33137587  1.0
  Ir  Ir52  1  0.00008051  0.99943702  0.90332017  1.0
  Ir  Ir53  1  0.99991949  0.99935651  0.09667983  1.0
  Ir  Ir54  1  0.00217069  0.00036384  0.81910168  1.0
  Ir  Ir55  1  0.99782931  0.99819315  0.18089832  1.0
  Ir  Ir56  1  0.67021132  0.33205122  0.97290761  1.0
  Ir  Ir57  1  0.32978868  0.66183989  0.02709239  1.0
  Ir  Ir58  1  0.32763082  0.66094203  0.83705500  1.0
  Ir  Ir59  1  0.67236918  0.33331120  0.16294500  1.0
  Ir  Ir60  1  0.99468718  0.99297018  0.73556288  1.0
  Ir  Ir61  1  0.00531282  0.99828300  0.26443712  1.0
  Ir  Ir62  1  0.67130530  0.33900851  0.80384393  1.0
  Ir  Ir63  1  0.32869470  0.66770320  0.19615607  1.0
  Ir  Ir64  1  0.33457859  0.66727133  0.75262583  1.0
  Ir  Ir65  1  0.66542141  0.33269273  0.24737417  1.0
  Pd  Pd66  1  0.00000000  0.97885140  1.00000000  1.0
  Pd  Pd67  1  0.40499398  0.74042354  0.93240154  1.0
  Pd  Pd68  1  0.59500602  0.33542956  0.06759846  1.0
  Pd  Pd69  1  0.59870241  0.26398021  0.70800273  1.0
  Pd  Pd70  1  0.40129759  0.66527781  0.29199727  1.0
  Pd  Pd71  1  0.06418372  0.06660336  0.64019506  1.0
  Pd  Pd72  1  0.93581628  0.00241964  0.35980494  1.0
  Pd  Pd73  1  0.66619576  0.31378964  0.42749011  1.0
  Pd  Pd74  1  0.33380424  0.64759388  0.57250989  1.0
  O  O75  1  0.32687769  0.81487141  0.98481932  1.0
  O  O76  1  0.49116463  0.67623192  0.98512315  1.0
  O  O77  1  0.16962448  0.48964910  0.99376601  1.0
  O  O78  1  0.67312231  0.48799372  0.01518068  1.0
  O  O79  1  0.83037552  0.32002462  0.00623399  1.0
  O  O80  1  0.50883537  0.18506728  0.01487685  1.0
  O  O81  1  0.81467402  0.32510990  0.84872098  1.0
  O  O82  1  0.50509197  0.17935046  0.84775315  1.0
  O  O83  1  0.66834203  0.49170179  0.84832630  1.0
  O  O84  1  0.18532598  0.51043588  0.15127902  1.0
  O  O85  1  0.33165797  0.82335975  0.15167370  1.0
  O  O86  1  0.49490803  0.67425850  0.15224685  1.0
  O  O87  1  0.99308126  0.14425682  0.69272018  1.0
  O  O88  1  0.14959013  0.00244550  0.69265767  1.0
  O  O89  1  0.82871645  0.81943293  0.70391977  1.0
  O  O90  1  0.00691874  0.15117556  0.30727982  1.0
  O  O91  1  0.17128355  0.99071648  0.29608023  1.0
  O  O92  1  0.85040987  0.85285537  0.30734233  1.0
  O  O93  1  0.67703383  0.18950556  0.65578968  1.0
  O  O94  1  0.51409952  0.32650938  0.65450601  1.0
  O  O95  1  0.83325461  0.51139925  0.64522416  1.0
  O  O96  1  0.32296617  0.51247172  0.34421032  1.0
  O  O97  1  0.16674539  0.67814463  0.35477584  1.0
  O  O98  1  0.48590048  0.81240986  0.34549399  1.0
  O  O99  1  0.49794067  0.82416841  0.63128557  1.0
  O  O100  1  0.32464994  0.51284435  0.62756642  1.0
  O  O101  1  0.18608666  0.68312902  0.62961701  1.0
  O  O102  1  0.50205933  0.32622773  0.36871443  1.0
  O  O103  1  0.81391334  0.49704235  0.37038299  1.0
  O  O104  1  0.67535006  0.18819441  0.37243358  1.0
  O  O105  1  0.82980384  0.34149242  0.56738800  1.0
  O  O106  1  0.51169089  0.16757548  0.56834668  1.0
  O  O107  1  0.65700769  0.48174882  0.56727369  1.0
  O  O108  1  0.17019616  0.51168858  0.43261200  1.0
  O  O109  1  0.34299231  0.82474113  0.43272631  1.0
  O  O110  1  0.48830911  0.65588459  0.43165332  1.0
  O  O111  1  0.99851908  0.15147606  0.58758475  1.0
  O  O112  1  0.14068122  0.99484501  0.58710146  1.0
  O  O113  1  0.81696720  0.82895679  0.57571703  1.0
  O  O114  1  0.00148092  0.15295698  0.41241525  1.0
  O  O115  1  0.18303280  0.01198959  0.42428297  1.0
  O  O116  1  0.85931878  0.85416378  0.41289854  1.0
  O  O117  1  0.32869360  0.51504156  0.51754169  1.0
  O  O118  1  0.18090662  0.67202337  0.51310714  1.0
  O  O119  1  0.48956613  0.81984993  0.51429093  1.0
  O  O120  1  0.67130640  0.18634797  0.48245831  1.0
  O  O121  1  0.51043387  0.33028380  0.48570907  1.0
  O  O122  1  0.81909338  0.49111675  0.48689286  1.0
  O  O123  1  0.00000000  0.84944760  0.50000000  1.0
  O  O124  1  0.84923983  0.00398668  0.49758632  1.0
  O  O125  1  0.15076017  0.15474686  0.50241368  1.0
  O  O126  1  0.84194755  0.99239467  0.94157317  1.0
  O  O127  1  0.15100240  0.15913034  0.94178071  1.0
  O  O128  1  0.00785634  0.85243263  0.94462964  1.0
  O  O129  1  0.15805245  0.15044712  0.05842683  1.0
  O  O130  1  0.99214366  0.84457629  0.05537036  1.0
  O  O131  1  0.84899760  0.00812794  0.05821929  1.0
  O  O132  1  0.99552940  0.15385405  0.86008743  1.0
  O  O133  1  0.16204760  0.00322794  0.85961563  1.0
  O  O134  1  0.84310431  0.83983347  0.85944489  1.0
  O  O135  1  0.00447060  0.15832465  0.13991257  1.0
  O  O136  1  0.15689569  0.99672916  0.14055511  1.0
  O  O137  1  0.83795240  0.84118034  0.14038437  1.0
  O  O138  1  0.83132553  0.48851665  0.92913769  1.0
  O  O139  1  0.65822487  0.16912368  0.92916726  1.0
  O  O140  1  0.50834275  0.34412404  0.93062294  1.0
  O  O141  1  0.16867447  0.65719113  0.07086231  1.0
  O  O142  1  0.49165725  0.83578129  0.06937706  1.0
  O  O143  1  0.34177513  0.51089881  0.07083274  1.0
  O  O144  1  0.33255981  0.81386804  0.87983568  1.0
  O  O145  1  0.47841623  0.66608129  0.88017158  1.0
  O  O146  1  0.15994652  0.49516365  0.86788499  1.0
  O  O147  1  0.66744019  0.48130822  0.12016432  1.0
  O  O148  1  0.84005348  0.33521713  0.13211501  1.0
  O  O149  1  0.52158377  0.18766505  0.11982842  1.0
  O  O150  1  0.84055119  0.99736552  0.77948470  1.0
  O  O151  1  0.15961508  0.15972436  0.77806374  1.0
  O  O152  1  0.00622287  0.84386710  0.77916864  1.0
  O  O153  1  0.15944881  0.15681433  0.22051530  1.0
  O  O154  1  0.99377713  0.83764423  0.22083136  1.0
  O  O155  1  0.84038492  0.00010928  0.22193626  1.0
  O  O156  1  0.66390980  0.18628772  0.76133693  1.0
  O  O157  1  0.52419971  0.33783648  0.75991545  1.0
  O  O158  1  0.83864715  0.49926531  0.77204749  1.0
  O  O159  1  0.33609020  0.52237792  0.23866307  1.0
  O  O160  1  0.16135285  0.66061816  0.22795251  1.0
  O  O161  1  0.47580029  0.81363677  0.24008455  1.0
  O  O162  1  0.49068302  0.82317885  0.79427529  1.0
  O  O163  1  0.32929182  0.50593027  0.79294103  1.0
  O  O164  1  0.18223274  0.67396237  0.79336396  1.0
  O  O165  1  0.50931698  0.33249583  0.20572471  1.0
  O  O166  1  0.81776726  0.49172963  0.20663604  1.0
  O  O167  1  0.67070818  0.17663844  0.20705897  1.0
  O  O168  1  0.34144148  0.83115985  0.71211733  1.0
  O  O169  1  0.48727636  0.65623522  0.71144540  1.0
  O  O170  1  0.16850312  0.51091649  0.71176967  1.0
  O  O171  1  0.65855852  0.48971837  0.28788267  1.0
  O  O172  1  0.83149688  0.34241337  0.28823033  1.0
  O  O173  1  0.51272364  0.16895886  0.28855460  1.0

获取直接链接