基础信息
化学式
Ho2Ni22C3
MP-ID
mp-1205259
元素数
3
位点数
108
密度
9.0057
g/cm³
体积
1,222.23
ų
晶胞参数 a
9.3555
Å
晶胞参数 b
9.3555
Å
晶胞参数 c
14.5008
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.63
°
空间群
Cmce
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.12681
eV/atom
能量/原子
-6.20279
eV/atom
凸包距离
0.0201
eV/atom
未修正能量
-6.2028
eV/atom
体积/原子
11.32
ų
c/a 比
1.5500
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
0.7239
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000590
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
Ni · 0.815
元素家族
3d-TM
溶质分数
0.185
间隙分数
0.111
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.6038
高熵判据（>1.0 视为高熵）
混合熵 ΔS
5.0200
J/mol·K
Ω 参数
0.6971
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
17.038%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2817
越小混合越稳定
VEC
9.407
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-14.123
kJ/mol 且负值为放热混合
熵归一化
0.5496
固溶体倾向
0
相趋势
IM
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-1205259
参考引用
The crystal structure and related material properties of Ho2Ni22C3 were obtained from the Materials Project database (MP-ID: mp-1205259, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ho2Ni22C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35548341
_cell_length_b 9.35548341
_cell_length_c 14.50080828
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.63332353
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Ni22C3
_chemical_formula_sum 'Ho8 Ni88 C12'
_cell_volume 1222.23205305
_cell_formula_units_Z 4
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 0.81507536 0.68492464 0.25000000 1.0
Ho Ho1 1 0.68492464 0.81507536 0.75000000 1.0
Ho Ho2 1 0.18492464 0.31507536 0.75000000 1.0
Ho Ho3 1 0.31507536 0.18492464 0.25000000 1.0
Ho Ho4 1 0.70682286 0.29317714 0.52840340 1.0
Ho Ho5 1 0.29317714 0.70682286 0.47159660 1.0
Ho Ho6 1 0.79317714 0.20682286 0.02840340 1.0
Ho Ho7 1 0.20682286 0.79317714 0.97159660 1.0
Ni Ni8 1 0.92860046 0.43000025 0.18146854 1.0
Ni Ni9 1 0.43000025 0.92860046 0.81853146 1.0
Ni Ni10 1 0.93000025 0.42860046 0.68146854 1.0
Ni Ni11 1 0.42860046 0.93000025 0.31853146 1.0
Ni Ni12 1 0.07139954 0.56999975 0.81853146 1.0
Ni Ni13 1 0.56999975 0.07139954 0.18146854 1.0
Ni Ni14 1 0.06999975 0.57139954 0.31853146 1.0
Ni Ni15 1 0.57139954 0.06999975 0.68146854 1.0
Ni Ni16 1 0.56103343 0.43896657 0.34211077 1.0
Ni Ni17 1 0.43896657 0.56103343 0.65788923 1.0
Ni Ni18 1 0.93896657 0.06103343 0.84211077 1.0
Ni Ni19 1 0.06103343 0.93896657 0.15788923 1.0
Ni Ni20 1 0.00869881 0.76885783 0.42142476 1.0
Ni Ni21 1 0.76885783 0.00869881 0.57857524 1.0
Ni Ni22 1 0.26885783 0.50869881 0.92142476 1.0
Ni Ni23 1 0.50869881 0.26885783 0.07857524 1.0
Ni Ni24 1 0.99130119 0.23114217 0.57857524 1.0
Ni Ni25 1 0.23114217 0.99130119 0.42142476 1.0
Ni Ni26 1 0.73114217 0.49130119 0.07857524 1.0
Ni Ni27 1 0.49130119 0.73114217 0.92142476 1.0
Ni Ni28 1 0.75246546 0.59754544 0.45033294 1.0
Ni Ni29 1 0.59754544 0.75246546 0.54966706 1.0
Ni Ni30 1 0.09754544 0.25246546 0.95033294 1.0
Ni Ni31 1 0.25246546 0.09754544 0.04966706 1.0
Ni Ni32 1 0.24753454 0.40245456 0.54966706 1.0
Ni Ni33 1 0.40245456 0.24753454 0.45033294 1.0
Ni Ni34 1 0.90245456 0.74753454 0.04966706 1.0
Ni Ni35 1 0.74753454 0.90245456 0.95033294 1.0
Ni Ni36 1 0.14065907 0.21174523 0.42679819 1.0
Ni Ni37 1 0.21174523 0.14065907 0.57320181 1.0
Ni Ni38 1 0.71174523 0.64065907 0.92679819 1.0
Ni Ni39 1 0.64065907 0.71174523 0.07320181 1.0
Ni Ni40 1 0.85934093 0.78825477 0.57320181 1.0
Ni Ni41 1 0.78825477 0.85934093 0.42679819 1.0
Ni Ni42 1 0.28825477 0.35934093 0.07320181 1.0
Ni Ni43 1 0.35934093 0.28825477 0.92679819 1.0
Ni Ni44 1 0.82056325 0.39582784 0.34374873 1.0
Ni Ni45 1 0.39582784 0.82056325 0.65625127 1.0
Ni Ni46 1 0.89582784 0.32056325 0.84374873 1.0
Ni Ni47 1 0.32056325 0.89582784 0.15625127 1.0
Ni Ni48 1 0.17943675 0.60417216 0.65625127 1.0
Ni Ni49 1 0.60417216 0.17943675 0.34374873 1.0
Ni Ni50 1 0.10417216 0.67943675 0.15625127 1.0
Ni Ni51 1 0.67943675 0.10417216 0.84374873 1.0
Ni Ni52 1 0.94919721 0.79712148 0.86950440 1.0
Ni Ni53 1 0.79712148 0.94919721 0.13049560 1.0
Ni Ni54 1 0.29712148 0.44919721 0.36950440 1.0
Ni Ni55 1 0.44919721 0.29712148 0.63049560 1.0
Ni Ni56 1 0.05080279 0.20287852 0.13049560 1.0
Ni Ni57 1 0.20287852 0.05080279 0.86950440 1.0
Ni Ni58 1 0.70287852 0.55080279 0.63049560 1.0
Ni Ni59 1 0.55080279 0.70287852 0.36950440 1.0
Ni Ni60 1 0.04639804 0.29299005 0.29847658 1.0
Ni Ni61 1 0.29299005 0.04639804 0.70152342 1.0
Ni Ni62 1 0.79299005 0.54639804 0.79847658 1.0
Ni Ni63 1 0.54639804 0.79299005 0.20152342 1.0
Ni Ni64 1 0.95360196 0.70700995 0.70152342 1.0
Ni Ni65 1 0.70700995 0.95360196 0.29847658 1.0
Ni Ni66 1 0.20700995 0.45360196 0.20152342 1.0
Ni Ni67 1 0.45360196 0.20700995 0.79847658 1.0
Ni Ni68 1 0.81915981 0.18084019 0.23270694 1.0
Ni Ni69 1 0.18084019 0.81915981 0.76729306 1.0
Ni Ni70 1 0.68084019 0.31915981 0.73270694 1.0
Ni Ni71 1 0.31915981 0.68084019 0.26729306 1.0
Ni Ni72 1 0.85538359 0.14461641 0.41381876 1.0
Ni Ni73 1 0.14461641 0.85538359 0.58618124 1.0
Ni Ni74 1 0.64461641 0.35538359 0.91381876 1.0
Ni Ni75 1 0.35538359 0.64461641 0.08618124 1.0
Ni Ni76 1 0.99792803 0.00207197 0.32515524 1.0
Ni Ni77 1 0.00207197 0.99792803 0.67484476 1.0
Ni Ni78 1 0.50207197 0.49792803 0.82515524 1.0
Ni Ni79 1 0.49792803 0.50207197 0.17484476 1.0
Ni Ni80 1 0.65839801 0.34160199 0.21172258 1.0
Ni Ni81 1 0.34160199 0.65839801 0.78827742 1.0
Ni Ni82 1 0.84160199 0.15839801 0.71172258 1.0
Ni Ni83 1 0.15839801 0.84160199 0.28827742 1.0
Ni Ni84 1 -0.00000000 0.00000000 0.50000000 1.0
Ni Ni85 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni86 1 0.09273681 0.47167816 0.04816046 1.0
Ni Ni87 1 0.47167816 0.09273681 0.95183954 1.0
Ni Ni88 1 0.97167816 0.59273681 0.54816046 1.0
Ni Ni89 1 0.59273681 0.97167816 0.45183954 1.0
Ni Ni90 1 0.90726319 0.52832184 0.95183954 1.0
Ni Ni91 1 0.52832184 0.90726319 0.04816046 1.0
Ni Ni92 1 0.02832184 0.40726319 0.45183954 1.0
Ni Ni93 1 0.40726319 0.02832184 0.54816046 1.0
Ni Ni94 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni95 1 -0.00000000 0.00000000 0.00000000 1.0
C C96 1 0.94502233 0.05497767 0.21111420 1.0
C C97 1 0.05497767 0.94502233 0.78888580 1.0
C C98 1 0.55497767 0.44502233 0.71111420 1.0
C C99 1 0.44502233 0.55497767 0.28888580 1.0
C C100 1 0.93173095 0.55760204 0.41616886 1.0
C C101 1 0.55760204 0.93173095 0.58383114 1.0
C C102 1 0.05760204 0.43173095 0.91616886 1.0
C C103 1 0.43173095 0.05760204 0.08383114 1.0
C C104 1 0.06826905 0.44239796 0.58383114 1.0
C C105 1 0.44239796 0.06826905 0.41616886 1.0
C C106 1 0.94239796 0.56826905 0.08383114 1.0
C C107 1 0.56826905 0.94239796 0.91616886 1.0