基础信息
化学式
Nd2Co23B3
MP-ID
mp-1210590
元素数
3
位点数
112
密度
8.5443
g/cm³
体积
1,303.18
ų
晶胞参数 a
11.9182
Å
晶胞参数 b
11.9182
Å
晶胞参数 c
11.9182
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I-43d
点群
-43m
晶体系统
Cubic
Bravais 格子
cI
稳定性
No
堆积分数
0.6802
能量属性
形成能/原子
-0.10733
eV/atom
能量/原子
-13.86671
eV/atom
凸包距离
0.0200
eV/atom
未修正能量
-7.0195
eV/atom
体积/原子
11.64
ų
c/a 比
1.0000
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
Yes
总磁矩
122.7908
μB
磁有序
FiM
磁性位点数
100
磁化强度/体积
0.094220
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
Co · 0.821
元素家族
3d-TM
溶质分数
0.179
间隙分数
0.107
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.5894
高熵判据（>1.0 视为高熵）
混合熵 ΔS
4.9003
J/mol·K
Ω 参数
0.3981
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
15.693%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2014
越小混合越稳定
VEC
7.929
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-22.116
kJ/mol 且负值为放热混合
熵归一化
0.5365
固溶体倾向
0
相趋势
AM
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-1210590
参考引用
The crystal structure and related material properties of Nd2Co23B3 were obtained from the Materials Project database (MP-ID: mp-1210590, 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_Nd2Co23B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.91815500
_cell_length_b 11.91815500
_cell_length_c 11.91815500
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Co23B3
_chemical_formula_sum 'Nd8 Co92 B12'
_cell_volume 1303.18237467
_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
Nd Nd0 1 0.11408400 0.11408400 0.11408400 1.0
Nd Nd1 1 0.38591600 0.50000000 0.00000000 1.0
Nd Nd2 1 0.00000000 0.38591600 0.50000000 1.0
Nd Nd3 1 0.61408400 0.61408400 0.61408400 1.0
Nd Nd4 1 0.50000000 0.00000000 0.38591600 1.0
Nd Nd5 1 0.88591600 0.50000000 0.00000000 1.0
Nd Nd6 1 0.50000000 0.00000000 0.88591600 1.0
Nd Nd7 1 0.00000000 0.88591600 0.50000000 1.0
Co Co8 1 0.30518900 0.05651900 0.99314600 1.0
Co Co9 1 0.19481100 0.18795700 0.75133000 1.0
Co Co10 1 0.93662800 0.44348100 0.74867000 1.0
Co Co11 1 0.05651900 0.99314600 0.30518900 1.0
Co Co12 1 0.80518900 0.49314600 0.55651900 1.0
Co Co13 1 0.56337200 0.31204300 0.50685400 1.0
Co Co14 1 0.18795700 0.75133000 0.19481100 1.0
Co Co15 1 0.69481100 0.25133000 0.68795700 1.0
Co Co16 1 0.44348100 0.74867000 0.93662800 1.0
Co Co17 1 0.43662800 0.24867000 0.94348100 1.0
Co Co18 1 0.31204300 0.50685400 0.56337200 1.0
Co Co19 1 0.06337200 0.00685400 0.81204300 1.0
Co Co20 1 0.99314600 0.30518900 0.05651900 1.0
Co Co21 1 0.55651900 0.80518900 0.49314600 1.0
Co Co22 1 0.74867000 0.93662800 0.44348100 1.0
Co Co23 1 0.94348100 0.43662800 0.24867000 1.0
Co Co24 1 0.50685400 0.56337200 0.31204300 1.0
Co Co25 1 0.81204300 0.06337200 0.00685400 1.0
Co Co26 1 0.75133000 0.19481100 0.18795700 1.0
Co Co27 1 0.68795700 0.69481100 0.25133000 1.0
Co Co28 1 0.49314600 0.55651900 0.80518900 1.0
Co Co29 1 0.25133000 0.68795700 0.69481100 1.0
Co Co30 1 0.00685400 0.81204300 0.06337200 1.0
Co Co31 1 0.24867000 0.94348100 0.43662800 1.0
Co Co32 1 0.41873000 0.16873000 0.25000000 1.0
Co Co33 1 0.08127000 0.33127000 0.75000000 1.0
Co Co34 1 0.16873000 0.25000000 0.41873000 1.0
Co Co35 1 0.91873000 0.75000000 0.66873000 1.0
Co Co36 1 0.33127000 0.75000000 0.08127000 1.0
Co Co37 1 0.58127000 0.25000000 0.83127000 1.0
Co Co38 1 0.25000000 0.41873000 0.16873000 1.0
Co Co39 1 0.66873000 0.91873000 0.75000000 1.0
Co Co40 1 0.75000000 0.08127000 0.33127000 1.0
Co Co41 1 0.83127000 0.58127000 0.25000000 1.0
Co Co42 1 0.75000000 0.66873000 0.91873000 1.0
Co Co43 1 0.25000000 0.83127000 0.58127000 1.0
Co Co44 1 0.12325900 0.26225800 0.93013000 1.0
Co Co45 1 0.37674100 0.30687100 0.13900000 1.0
Co Co46 1 0.66787200 0.23774200 0.36100000 1.0
Co Co47 1 0.26225800 0.93013000 0.12325900 1.0
Co Co48 1 0.62325900 0.43013000 0.76225800 1.0
Co Co49 1 0.83212800 0.19312900 0.56987000 1.0
Co Co50 1 0.30687100 0.13900000 0.37674100 1.0
Co Co51 1 0.87674100 0.63900000 0.80687100 1.0
Co Co52 1 0.23774200 0.36100000 0.66787200 1.0
Co Co53 1 0.16787200 0.86100000 0.73774200 1.0
Co Co54 1 0.19312900 0.56987000 0.83212800 1.0
Co Co55 1 0.33212800 0.06987000 0.69312900 1.0
Co Co56 1 0.93013000 0.12325900 0.26225800 1.0
Co Co57 1 0.76225800 0.62325900 0.43013000 1.0
Co Co58 1 0.36100000 0.66787200 0.23774200 1.0
Co Co59 1 0.73774200 0.16787200 0.86100000 1.0
Co Co60 1 0.56987000 0.83212800 0.19312900 1.0
Co Co61 1 0.69312900 0.33212800 0.06987000 1.0
Co Co62 1 0.13900000 0.37674100 0.30687100 1.0
Co Co63 1 0.80687100 0.87674100 0.63900000 1.0
Co Co64 1 0.43013000 0.76225800 0.62325900 1.0
Co Co65 1 0.63900000 0.80687100 0.87674100 1.0
Co Co66 1 0.06987000 0.69312900 0.33212800 1.0
Co Co67 1 0.86100000 0.73774200 0.16787200 1.0
Co Co68 1 0.90356000 0.07970200 0.85438200 1.0
Co Co69 1 0.59644000 0.45082200 0.17614100 1.0
Co Co70 1 0.77468100 0.42029800 0.32385900 1.0
Co Co71 1 0.07970200 0.85438200 0.90356000 1.0
Co Co72 1 0.40356000 0.35438200 0.57970200 1.0
Co Co73 1 0.72531900 0.04917800 0.64561800 1.0
Co Co74 1 0.45082200 0.17614100 0.59644000 1.0
Co Co75 1 0.09644000 0.67614100 0.95082200 1.0
Co Co76 1 0.42029800 0.32385900 0.77468100 1.0
Co Co77 1 0.27468100 0.82385900 0.92029800 1.0
Co Co78 1 0.04917800 0.64561800 0.72531900 1.0
Co Co79 1 0.22531900 0.14561800 0.54917800 1.0
Co Co80 1 0.85438200 0.90356000 0.07970200 1.0
Co Co81 1 0.57970200 0.40356000 0.35438200 1.0
Co Co82 1 0.32385900 0.77468100 0.42029800 1.0
Co Co83 1 0.92029800 0.27468100 0.82385900 1.0
Co Co84 1 0.64561800 0.72531900 0.04917800 1.0
Co Co85 1 0.54917800 0.22531900 0.14561800 1.0
Co Co86 1 0.17614100 0.59644000 0.45082200 1.0
Co Co87 1 0.95082200 0.09644000 0.67614100 1.0
Co Co88 1 0.35438200 0.57970200 0.40356000 1.0
Co Co89 1 0.67614100 0.95082200 0.09644000 1.0
Co Co90 1 0.14561800 0.54917800 0.22531900 1.0
Co Co91 1 0.82385900 0.92029800 0.27468100 1.0
Co Co92 1 0.36539800 0.36539800 0.36539800 1.0
Co Co93 1 0.13460200 0.50000000 0.00000000 1.0
Co Co94 1 0.00000000 0.13460200 0.50000000 1.0
Co Co95 1 0.86539800 0.86539800 0.86539800 1.0
Co Co96 1 0.50000000 0.00000000 0.13460200 1.0
Co Co97 1 0.63460200 0.50000000 0.00000000 1.0
Co Co98 1 0.50000000 0.00000000 0.63460200 1.0
Co Co99 1 0.00000000 0.63460200 0.50000000 1.0
B B100 1 0.18866700 0.93866700 0.25000000 1.0
B B101 1 0.31133300 0.56133300 0.75000000 1.0
B B102 1 0.93866700 0.25000000 0.18866700 1.0
B B103 1 0.68866700 0.75000000 0.43866700 1.0
B B104 1 0.56133300 0.75000000 0.31133300 1.0
B B105 1 0.81133300 0.25000000 0.06133300 1.0
B B106 1 0.25000000 0.18866700 0.93866700 1.0
B B107 1 0.43866700 0.68866700 0.75000000 1.0
B B108 1 0.75000000 0.31133300 0.56133300 1.0
B B109 1 0.06133300 0.81133300 0.25000000 1.0
B B110 1 0.75000000 0.43866700 0.68866700 1.0
B B111 1 0.25000000 0.06133300 0.81133300 1.0