Ho2(Ni5B2)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-567285 · 空间群: P2_1/c (#14)

Materials Project API

基础信息

化学式

Ho2(Ni5B2)3

MP-ID

mp-567285

元素数

位点数

138

密度

8.7493

g/cm³

体积

1,452.05

Å³

晶胞参数 a

9.5956

晶胞参数 b

10.6658

晶胞参数 c

14.2317

α 角

90.00

β 角

94.50

γ 角

90.00

空间群

P2_1/c

点群

2/m

晶体系统

Monoclinic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-0.40556

eV/atom

能量/原子

-6.31746

eV/atom

凸包距离

0.0120

eV/atom

未修正能量

-6.3175

eV/atom

体积/原子

10.52

Å³

c/a 比

1.4832

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

0.0000

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

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

Ni · 0.652

元素家族

3d-TM

溶质分数

0.348

间隙分数

0.261

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.8417

高熵判据（>1.0 视为高熵）

混合熵 ΔS

6.9978

J/mol·K

Ω 参数

0.3888

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

18.852%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.2097

越小混合越稳定

VEC

8.261

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-34.026

kJ/mol 且负值为放热混合

熵归一化

0.7661

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaabgher

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-567285

参考引用

The crystal structure and related material properties of Ho2(Ni5B2)3 were obtained from the Materials Project database (MP-ID: mp-567285, 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_Ho2(Ni5B2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59560169
_cell_length_b   10.66575987
_cell_length_c   14.23173738
_cell_angle_alpha   90.00000000
_cell_angle_beta   94.49926107
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2(Ni5B2)3
_chemical_formula_sum   'Ho12 Ni90 B36'
_cell_volume   1452.04983922
_cell_formula_units_Z   6
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
  Ho  Ho0  1  0.33968167  0.61273888  0.68714917  1.0
  Ho  Ho1  1  0.06391047  0.65037522  0.36148950  1.0
  Ho  Ho2  1  0.16031833  0.11273888  0.31285083  1.0
  Ho  Ho3  1  0.56391047  0.84962478  0.36148950  1.0
  Ho  Ho4  1  0.66031833  0.38726112  0.31285083  1.0
  Ho  Ho5  1  0.79237027  0.62529069  0.97376173  1.0
  Ho  Ho6  1  0.29237027  0.87470931  0.97376173  1.0
  Ho  Ho7  1  0.93608953  0.34962478  0.63851050  1.0
  Ho  Ho8  1  0.20762973  0.37470931  0.02623827  1.0
  Ho  Ho9  1  0.83968167  0.88726112  0.68714917  1.0
  Ho  Ho10  1  0.70762973  0.12529069  0.02623827  1.0
  Ho  Ho11  1  0.43608953  0.15037522  0.63851050  1.0
  Ni  Ni12  1  0.43452554  0.42598006  0.15719935  1.0
  Ni  Ni13  1  0.13063674  0.38552604  0.33838176  1.0
  Ni  Ni14  1  0.29759552  0.27891033  0.47129719  1.0
  Ni  Ni15  1  0.93275414  0.68404782  0.15200056  1.0
  Ni  Ni16  1  0.06547446  0.92598006  0.84280065  1.0
  Ni  Ni17  1  0.07526710  0.56580252  0.56692893  1.0
  Ni  Ni18  1  0.03682555  0.76592125  0.99088857  1.0
  Ni  Ni19  1  0.66226186  0.97607183  0.18549235  1.0
  Ni  Ni20  1  0.86936326  0.61447396  0.66161824  1.0
  Ni  Ni21  1  0.20240448  0.77891033  0.52870281  1.0
  Ni  Ni22  1  0.79299820  0.87653162  0.03113970  1.0
  Ni  Ni23  1  0.29247535  0.53333669  0.48422599  1.0
  Ni  Ni24  1  0.17477802  0.21141388  0.71184594  1.0
  Ni  Ni25  1  0.94801855  0.75697168  0.53623737  1.0
  Ni  Ni26  1  0.59753191  0.74028000  0.68703052  1.0
  Ni  Ni27  1  0.44222772  0.37979582  0.74693056  1.0
  Ni  Ni28  1  0.29299820  0.62346838  0.03113970  1.0
  Ni  Ni29  1  0.56088477  0.20755948  0.17929018  1.0
  Ni  Ni30  1  0.27007233  0.88158136  0.38685075  1.0
  Ni  Ni31  1  0.55777228  0.62020418  0.25306944  1.0
  Ni  Ni32  1  0.44412021  0.04246474  0.07367359  1.0
  Ni  Ni33  1  0.77007233  0.61841864  0.38685075  1.0
  Ni  Ni34  1  0.14679661  0.98955077  0.69087027  1.0
  Ni  Ni35  1  0.17908358  0.75096276  0.14407798  1.0
  Ni  Ni36  1  0.55198145  0.25697168  0.46376263  1.0
  Ni  Ni37  1  0.98320400  0.08628253  0.57252819  1.0
  Ni  Ni38  1  0.55587979  0.95753526  0.92632641  1.0
  Ni  Ni39  1  0.96317445  0.23407875  0.00911143  1.0
  Ni  Ni40  1  0.57526710  0.93419748  0.56692893  1.0
  Ni  Ni41  1  0.30198733  0.48504611  0.86756510  1.0
  Ni  Ni42  1  0.42473290  0.06580252  0.43307107  1.0
  Ni  Ni43  1  0.05198145  0.24302832  0.46376263  1.0
  Ni  Ni44  1  0.93452554  0.07401994  0.15719935  1.0
  Ni  Ni45  1  0.72992767  0.11841864  0.61314925  1.0
  Ni  Ni46  1  0.58419136  0.97152861  0.75075385  1.0
  Ni  Ni47  1  0.82091642  0.24903724  0.85592202  1.0
  Ni  Ni48  1  0.92473290  0.43419748  0.43307107  1.0
  Ni  Ni49  1  0.06088477  0.29244052  0.17929018  1.0
  Ni  Ni50  1  0.67908358  0.74903724  0.14407798  1.0
  Ni  Ni51  1  0.70752465  0.46666331  0.51577401  1.0
  Ni  Ni52  1  0.20752465  0.03333669  0.51577401  1.0
  Ni  Ni53  1  0.79247535  0.96666331  0.48422599  1.0
  Ni  Ni54  1  0.20700180  0.12346838  0.96886030  1.0
  Ni  Ni55  1  0.32091642  0.25096276  0.85592202  1.0
  Ni  Ni56  1  0.56547446  0.57401994  0.84280065  1.0
  Ni  Ni57  1  0.44801855  0.74302832  0.53623737  1.0
  Ni  Ni58  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni59  1  0.19889517  0.70128610  0.85021927  1.0
  Ni  Ni60  1  0.33773814  0.02392817  0.81450765  1.0
  Ni  Ni61  1  0.64679661  0.51044923  0.69087027  1.0
  Ni  Ni62  1  0.43275414  0.81595218  0.15200056  1.0
  Ni  Ni63  1  0.16226186  0.52392817  0.18549235  1.0
  Ni  Ni64  1  0.67477802  0.28858612  0.71184594  1.0
  Ni  Ni65  1  0.01679600  0.91371747  0.42747181  1.0
  Ni  Ni66  1  0.22992767  0.38158136  0.61314925  1.0
  Ni  Ni67  1  0.32522198  0.71141388  0.28815406  1.0
  Ni  Ni68  1  0.43911523  0.79244052  0.82070982  1.0
  Ni  Ni69  1  0.83773814  0.47607183  0.81450765  1.0
  Ni  Ni70  1  0.80198733  0.01495389  0.86756510  1.0
  Ni  Ni71  1  0.40246809  0.25972000  0.31296948  1.0
  Ni  Ni72  1  0.05777228  0.87979582  0.25306944  1.0
  Ni  Ni73  1  0.69889517  0.79871390  0.85021927  1.0
  Ni  Ni74  1  0.70240448  0.72108967  0.52870281  1.0
  Ni  Ni75  1  0.94412021  0.45753526  0.07367359  1.0
  Ni  Ni76  1  0.93911523  0.70755948  0.82070982  1.0
  Ni  Ni77  1  0.82522198  0.78858612  0.28815406  1.0
  Ni  Ni78  1  0.35320339  0.48955077  0.30912973  1.0
  Ni  Ni79  1  0.30110483  0.20128610  0.14978073  1.0
  Ni  Ni80  1  0.69801267  0.51495389  0.13243490  1.0
  Ni  Ni81  1  0.90246809  0.24028000  0.31296948  1.0
  Ni  Ni82  1  0.41580864  0.02847139  0.24924615  1.0
  Ni  Ni83  1  0.19801267  0.98504611  0.13243490  1.0
  Ni  Ni84  1  0.48320400  0.41371747  0.57252819  1.0
  Ni  Ni85  1  0.79759552  0.22108967  0.47129719  1.0
  Ni  Ni86  1  0.36936326  0.88552604  0.66161824  1.0
  Ni  Ni87  1  0.08419136  0.52847139  0.75075385  1.0
  Ni  Ni88  1  0.56724586  0.18404782  0.84799944  1.0
  Ni  Ni89  1  0.46317445  0.26592125  0.00911143  1.0
  Ni  Ni90  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni91  1  0.63063674  0.11447396  0.33838176  1.0
  Ni  Ni92  1  0.53682555  0.73407875  0.99088857  1.0
  Ni  Ni93  1  0.06724586  0.31595218  0.84799944  1.0
  Ni  Ni94  1  0.05587979  0.54246474  0.92632641  1.0
  Ni  Ni95  1  0.09753191  0.75972000  0.68703052  1.0
  Ni  Ni96  1  0.91580864  0.47152861  0.24924615  1.0
  Ni  Ni97  1  0.85320339  0.01044923  0.30912973  1.0
  Ni  Ni98  1  0.94222772  0.12020418  0.74693056  1.0
  Ni  Ni99  1  0.70700180  0.37653162  0.96886030  1.0
  Ni  Ni100  1  0.80110483  0.29871390  0.14978073  1.0
  Ni  Ni101  1  0.51679600  0.58628253  0.42747181  1.0
  B  B102  1  0.10690341  0.14690577  0.09619078  1.0
  B  B103  1  0.49155434  0.37402462  0.89006802  1.0
  B  B104  1  0.33139900  0.69687331  0.42350999  1.0
  B  B105  1  0.64255208  0.38888463  0.82380530  1.0
  B  B106  1  0.99155434  0.12597538  0.89006802  1.0
  B  B107  1  0.00844566  0.87402462  0.10993198  1.0
  B  B108  1  0.60690341  0.35309423  0.09619078  1.0
  B  B109  1  0.85744792  0.88888463  0.17619470  1.0
  B  B110  1  0.66860100  0.30312669  0.57649001  1.0
  B  B111  1  0.89309659  0.85309423  0.90380922  1.0
  B  B112  1  0.21963445  0.38426649  0.75586814  1.0
  B  B113  1  0.07698494  0.60415424  0.06298277  1.0
  B  B114  1  0.37217084  0.92235966  0.51894629  1.0
  B  B115  1  0.57698494  0.89584576  0.06298277  1.0
  B  B116  1  0.50844566  0.62597538  0.10993198  1.0
  B  B117  1  0.16860100  0.19687331  0.57649001  1.0
  B  B118  1  0.25620738  0.35326018  0.22661900  1.0
  B  B119  1  0.87217084  0.57764034  0.51894629  1.0
  B  B120  1  0.24379262  0.85326018  0.77338100  1.0
  B  B121  1  0.35744792  0.61111537  0.17619470  1.0
  B  B122  1  0.12782916  0.42235966  0.48105371  1.0
  B  B123  1  0.71963445  0.11573351  0.75586814  1.0
  B  B124  1  0.83139900  0.80312669  0.42350999  1.0
  B  B125  1  0.39309659  0.64690577  0.90380922  1.0
  B  B126  1  0.43215013  0.40665786  0.42578737  1.0
  B  B127  1  0.14255208  0.11111537  0.82380530  1.0
  B  B128  1  0.92301506  0.39584576  0.93701723  1.0
  B  B129  1  0.06784987  0.90665786  0.57421263  1.0
  B  B130  1  0.93215013  0.09334214  0.42578737  1.0
  B  B131  1  0.62782916  0.07764034  0.48105371  1.0
  B  B132  1  0.28036555  0.88426649  0.24413186  1.0
  B  B133  1  0.56784987  0.59334214  0.57421263  1.0
  B  B134  1  0.75620738  0.14673982  0.22661900  1.0
  B  B135  1  0.78036555  0.61573351  0.24413186  1.0
  B  B136  1  0.42301506  0.10415424  0.93701723  1.0
  B  B137  1  0.74379262  0.64673982  0.77338100  1.0

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