Er2(Ni2B)5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1197355 · 空间群: Pbca (#61)

Materials Project API

基础信息

化学式

Er2(Ni2B)5

MP-ID

mp-1197355

元素数

位点数

136

密度

8.7426

g/cm³

体积

1,482.28

Å³

晶胞参数 a

8.9676

晶胞参数 b

9.4345

晶胞参数 c

17.5201

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

Pbca

点群

mmm

晶体系统

Orthorhombic

Bravais 格子

稳定性

Yes

堆积分数

能量属性

形成能/原子

-0.47697

eV/atom

能量/原子

-6.37896

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-6.3790

eV/atom

体积/原子

10.90

Å³

c/a 比

1.9537

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

0.0078

μB

磁有序

磁性位点数

磁化强度/体积

0.000010

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 · 0.588

元素家族

3d-TM

溶质分数

0.412

间隙分数

0.294

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.9238

高熵判据（>1.0 视为高熵）

混合熵 ΔS

7.6808

J/mol·K

Ω 参数

0.4260

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

20.917%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.2369

越小混合越稳定

VEC

8.176

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-34.602

kJ/mol 且负值为放热混合

熵归一化

0.8409

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaacqdgd

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1197355

参考引用

The crystal structure and related material properties of Er2(Ni2B)5 were obtained from the Materials Project database (MP-ID: mp-1197355, 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_Er2(Ni2B)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96762788
_cell_length_b   9.43446842
_cell_length_c   17.52007162
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2(Ni2B)5
_chemical_formula_sum   'Er16 Ni80 B40'
_cell_volume   1482.28219107
_cell_formula_units_Z   8
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
  Er  Er0  1  0.12401997  0.85901305  0.27792870  1.0
  Er  Er1  1  0.37598003  0.14098695  0.77792870  1.0
  Er  Er2  1  0.62401997  0.64098695  0.72207130  1.0
  Er  Er3  1  0.87598003  0.35901305  0.22207130  1.0
  Er  Er4  1  0.87598003  0.14098695  0.72207130  1.0
  Er  Er5  1  0.62401997  0.85901305  0.22207130  1.0
  Er  Er6  1  0.37598003  0.35901305  0.27792870  1.0
  Er  Er7  1  0.12401997  0.64098695  0.77792870  1.0
  Er  Er8  1  0.21987144  0.88723410  0.48011467  1.0
  Er  Er9  1  0.28012856  0.11276590  0.98011467  1.0
  Er  Er10  1  0.71987144  0.61276590  0.51988533  1.0
  Er  Er11  1  0.78012856  0.38723410  0.01988533  1.0
  Er  Er12  1  0.78012856  0.11276590  0.51988533  1.0
  Er  Er13  1  0.71987144  0.88723410  0.01988533  1.0
  Er  Er14  1  0.28012856  0.38723410  0.48011467  1.0
  Er  Er15  1  0.21987144  0.61276590  0.98011467  1.0
  Ni  Ni16  1  0.12143104  0.96200557  0.72692949  1.0
  Ni  Ni17  1  0.37856896  0.03799443  0.22692949  1.0
  Ni  Ni18  1  0.62143104  0.53799443  0.27307051  1.0
  Ni  Ni19  1  0.87856896  0.46200557  0.77307051  1.0
  Ni  Ni20  1  0.87856896  0.03799443  0.27307051  1.0
  Ni  Ni21  1  0.62143104  0.96200557  0.77307051  1.0
  Ni  Ni22  1  0.37856896  0.46200557  0.72692949  1.0
  Ni  Ni23  1  0.12143104  0.53799443  0.22692949  1.0
  Ni  Ni24  1  0.12632730  0.17625088  0.23692189  1.0
  Ni  Ni25  1  0.37367270  0.82374912  0.73692189  1.0
  Ni  Ni26  1  0.62632730  0.32374912  0.76307811  1.0
  Ni  Ni27  1  0.87367270  0.67625088  0.26307811  1.0
  Ni  Ni28  1  0.87367270  0.82374912  0.76307811  1.0
  Ni  Ni29  1  0.62632730  0.17625088  0.26307811  1.0
  Ni  Ni30  1  0.37367270  0.67625088  0.23692189  1.0
  Ni  Ni31  1  0.12632730  0.32374912  0.73692189  1.0
  Ni  Ni32  1  0.07826945  0.88658999  0.01581489  1.0
  Ni  Ni33  1  0.42173055  0.11341001  0.51581489  1.0
  Ni  Ni34  1  0.57826945  0.61341001  0.98418511  1.0
  Ni  Ni35  1  0.92173055  0.38658999  0.48418511  1.0
  Ni  Ni36  1  0.92173055  0.11341001  0.98418511  1.0
  Ni  Ni37  1  0.57826945  0.88658999  0.48418511  1.0
  Ni  Ni38  1  0.42173055  0.38658999  0.01581489  1.0
  Ni  Ni39  1  0.07826945  0.61341001  0.51581489  1.0
  Ni  Ni40  1  0.16202793  0.78165215  0.62717310  1.0
  Ni  Ni41  1  0.33797207  0.21834785  0.12717310  1.0
  Ni  Ni42  1  0.66202793  0.71834785  0.37282690  1.0
  Ni  Ni43  1  0.83797207  0.28165215  0.87282690  1.0
  Ni  Ni44  1  0.83797207  0.21834785  0.37282690  1.0
  Ni  Ni45  1  0.66202793  0.78165215  0.87282690  1.0
  Ni  Ni46  1  0.33797207  0.28165215  0.62717310  1.0
  Ni  Ni47  1  0.16202793  0.71834785  0.12717310  1.0
  Ni  Ni48  1  0.17698661  0.99392022  0.13037887  1.0
  Ni  Ni49  1  0.32301339  0.00607978  0.63037887  1.0
  Ni  Ni50  1  0.67698661  0.50607978  0.86962113  1.0
  Ni  Ni51  1  0.82301339  0.49392022  0.36962113  1.0
  Ni  Ni52  1  0.82301339  0.00607978  0.86962113  1.0
  Ni  Ni53  1  0.67698661  0.99392022  0.36962113  1.0
  Ni  Ni54  1  0.32301339  0.49392022  0.13037887  1.0
  Ni  Ni55  1  0.17698661  0.50607978  0.63037887  1.0
  Ni  Ni56  1  0.23133316  0.89330035  0.86496666  1.0
  Ni  Ni57  1  0.26866684  0.10669965  0.36496666  1.0
  Ni  Ni58  1  0.73133316  0.60669965  0.13503334  1.0
  Ni  Ni59  1  0.76866684  0.39330035  0.63503334  1.0
  Ni  Ni60  1  0.76866684  0.10669965  0.13503334  1.0
  Ni  Ni61  1  0.73133316  0.89330035  0.63503334  1.0
  Ni  Ni62  1  0.26866684  0.39330035  0.86496666  1.0
  Ni  Ni63  1  0.23133316  0.60669965  0.36496666  1.0
  Ni  Ni64  1  0.09060935  0.14696165  0.84997925  1.0
  Ni  Ni65  1  0.40939065  0.85303835  0.34997925  1.0
  Ni  Ni66  1  0.59060935  0.35303835  0.15002075  1.0
  Ni  Ni67  1  0.90939065  0.64696165  0.65002075  1.0
  Ni  Ni68  1  0.90939065  0.85303835  0.15002075  1.0
  Ni  Ni69  1  0.59060935  0.14696165  0.65002075  1.0
  Ni  Ni70  1  0.40939065  0.64696165  0.84997925  1.0
  Ni  Ni71  1  0.09060935  0.35303835  0.34997925  1.0
  Ni  Ni72  1  0.04260235  0.02209131  0.59622353  1.0
  Ni  Ni73  1  0.45739765  0.97790869  0.09622353  1.0
  Ni  Ni74  1  0.54260235  0.47790869  0.40377647  1.0
  Ni  Ni75  1  0.95739765  0.52209131  0.90377647  1.0
  Ni  Ni76  1  0.95739765  0.97790869  0.40377647  1.0
  Ni  Ni77  1  0.54260235  0.02209131  0.90377647  1.0
  Ni  Ni78  1  0.45739765  0.52209131  0.59622353  1.0
  Ni  Ni79  1  0.04260235  0.47790869  0.09622353  1.0
  Ni  Ni80  1  0.04361548  0.21872206  0.09840394  1.0
  Ni  Ni81  1  0.45638452  0.78127794  0.59840394  1.0
  Ni  Ni82  1  0.54361548  0.28127794  0.90159606  1.0
  Ni  Ni83  1  0.95638452  0.71872206  0.40159606  1.0
  Ni  Ni84  1  0.95638452  0.78127794  0.90159606  1.0
  Ni  Ni85  1  0.54361548  0.21872206  0.40159606  1.0
  Ni  Ni86  1  0.45638452  0.71872206  0.09840394  1.0
  Ni  Ni87  1  0.04361548  0.28127794  0.59840394  1.0
  Ni  Ni88  1  0.08060411  0.16616537  0.46844249  1.0
  Ni  Ni89  1  0.41939589  0.83383463  0.96844249  1.0
  Ni  Ni90  1  0.58060411  0.33383463  0.53155751  1.0
  Ni  Ni91  1  0.91939589  0.66616537  0.03155751  1.0
  Ni  Ni92  1  0.91939589  0.83383463  0.53155751  1.0
  Ni  Ni93  1  0.58060411  0.16616537  0.03155751  1.0
  Ni  Ni94  1  0.41939589  0.66616537  0.46844249  1.0
  Ni  Ni95  1  0.08060411  0.33383463  0.96844249  1.0
  B  B96  1  0.97610487  0.06402497  0.17665099  1.0
  B  B97  1  0.52389513  0.93597503  0.67665099  1.0
  B  B98  1  0.47610487  0.43597503  0.82334901  1.0
  B  B99  1  0.02389513  0.56402497  0.32334901  1.0
  B  B100  1  0.02389513  0.93597503  0.82334901  1.0
  B  B101  1  0.47610487  0.06402497  0.32334901  1.0
  B  B102  1  0.52389513  0.56402497  0.17665099  1.0
  B  B103  1  0.97610487  0.43597503  0.67665099  1.0
  B  B104  1  0.16628188  0.14778042  0.66735005  1.0
  B  B105  1  0.33371812  0.85221958  0.16735005  1.0
  B  B106  1  0.66628188  0.35221958  0.33264995  1.0
  B  B107  1  0.83371812  0.64778042  0.83264995  1.0
  B  B108  1  0.83371812  0.85221958  0.33264995  1.0
  B  B109  1  0.66628188  0.14778042  0.83264995  1.0
  B  B110  1  0.33371812  0.64778042  0.66735005  1.0
  B  B111  1  0.16628188  0.35221958  0.16735005  1.0
  B  B112  1  0.04810297  0.14125926  0.34487840  1.0
  B  B113  1  0.45189703  0.85874074  0.84487840  1.0
  B  B114  1  0.54810297  0.35874074  0.65512160  1.0
  B  B115  1  0.95189703  0.64125926  0.15512160  1.0
  B  B116  1  0.95189703  0.85874074  0.65512160  1.0
  B  B117  1  0.54810297  0.14125926  0.15512160  1.0
  B  B118  1  0.45189703  0.64125926  0.34487840  1.0
  B  B119  1  0.04810297  0.35874074  0.84487840  1.0
  B  B120  1  0.21217109  0.14820251  0.56174498  1.0
  B  B121  1  0.28782891  0.85179749  0.06174498  1.0
  B  B122  1  0.71217109  0.35179749  0.43825502  1.0
  B  B123  1  0.78782891  0.64820251  0.93825502  1.0
  B  B124  1  0.78782891  0.85179749  0.43825502  1.0
  B  B125  1  0.71217109  0.14820251  0.93825502  1.0
  B  B126  1  0.28782891  0.64820251  0.56174498  1.0
  B  B127  1  0.21217109  0.35179749  0.06174498  1.0
  B  B128  1  0.03831175  0.98093181  0.91787628  1.0
  B  B129  1  0.46168825  0.01906819  0.41787628  1.0
  B  B130  1  0.53831175  0.51906819  0.08212372  1.0
  B  B131  1  0.96168825  0.48093181  0.58212372  1.0
  B  B132  1  0.96168825  0.01906819  0.08212372  1.0
  B  B133  1  0.53831175  0.98093181  0.58212372  1.0
  B  B134  1  0.46168825  0.48093181  0.91787628  1.0
  B  B135  1  0.03831175  0.51906819  0.41787628  1.0

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