基础信息
化学式
Ce2Ni22C3
MP-ID
mp-569096
元素数
3
位点数
108
密度
8.6554
g/cm³
体积
1,233.62
ų
晶胞参数 a
9.3679
Å
晶胞参数 b
9.3679
Å
晶胞参数 c
14.5905
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.54
°
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
-0.12865
eV/atom
能量/原子
-6.30383
eV/atom
凸包距离
0.0243
eV/atom
未修正能量
-6.3038
eV/atom
体积/原子
11.42
ų
c/a 比
1.5575
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
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
0.3944
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
18.505%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3026
越小混合越稳定
VEC
8.815
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-24.333
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
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-569096
参考引用
The crystal structure and related material properties of Ce2Ni22C3 were obtained from the Materials Project database (MP-ID: mp-569096, 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_Ce2Ni22C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36793678
_cell_length_b 9.36793721
_cell_length_c 14.59051427
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.54225059
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ni22C3
_chemical_formula_sum 'Ce8 Ni88 C12'
_cell_volume 1233.61629307
_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
Ce Ce0 1 0.68697796 0.81302204 0.25000000 1.0
Ce Ce1 1 0.70860401 0.29139599 0.47310663 1.0
Ce Ce2 1 0.79139599 0.20860401 0.97310663 1.0
Ce Ce3 1 0.29139599 0.70860401 0.52689337 1.0
Ce Ce4 1 0.31302204 0.18697796 0.75000000 1.0
Ce Ce5 1 0.18697796 0.31302204 0.25000000 1.0
Ce Ce6 1 0.20860401 0.79139599 0.02689337 1.0
Ce Ce7 1 0.81302204 0.68697796 0.75000000 1.0
Ni Ni8 1 0.50312982 0.49687018 0.17474928 1.0
Ni Ni9 1 0.54899430 0.70461517 0.62886288 1.0
Ni Ni10 1 0.71186958 0.64037040 0.07283025 1.0
Ni Ni11 1 0.42884082 0.93149272 0.68270711 1.0
Ni Ni12 1 0.70742927 0.95437134 0.70195191 1.0
Ni Ni13 1 0.44054634 0.55945366 0.34216939 1.0
Ni Ni14 1 0.85962960 0.78813042 0.42716975 1.0
Ni Ni15 1 0.59789866 0.75136701 0.44996259 1.0
Ni Ni16 1 0.35361813 0.64638187 0.91538175 1.0
Ni Ni17 1 0.40210134 0.24863299 0.55003741 1.0
Ni Ni18 1 0.25136701 0.09789866 0.94996259 1.0
Ni Ni19 1 0.10367456 0.68012658 0.84385346 1.0
Ni Ni20 1 0.84219639 0.15780361 0.28815417 1.0
Ni Ni21 1 0.31987342 0.89632544 0.84385346 1.0
Ni Ni22 1 0.06850728 0.57115918 0.68270711 1.0
Ni Ni23 1 0.21186958 0.14037040 0.42716975 1.0
Ni Ni24 1 0.74863299 0.90210134 0.05003741 1.0
Ni Ni25 1 0.07115918 0.56850728 0.18270711 1.0
Ni Ni26 1 0.70461517 0.54899430 0.37113712 1.0
Ni Ni27 1 0.18113758 0.81886242 0.23219544 1.0
Ni Ni28 1 0.18012658 0.60367456 0.34385346 1.0
Ni Ni29 1 0.45100570 0.29538483 0.37113712 1.0
Ni Ni30 1 0.93149272 0.42884082 0.31729289 1.0
Ni Ni31 1 0.91013370 0.53276257 0.04852444 1.0
Ni Ni32 1 0.79257073 0.54562866 0.20195191 1.0
Ni Ni33 1 0.96723743 0.58986630 0.45147556 1.0
Ni Ni34 1 0.64638187 0.35361813 0.08461825 1.0
Ni Ni35 1 0.54562866 0.79257073 0.79804809 1.0
Ni Ni36 1 0.03276257 0.41013370 0.54852444 1.0
Ni Ni37 1 0.04562866 0.29257073 0.70195191 1.0
Ni Ni38 1 0.43149272 0.92884082 0.18270711 1.0
Ni Ni39 1 0.99687018 0.00312982 0.67474928 1.0
Ni Ni40 1 0.50825995 0.26909045 0.92154540 1.0
Ni Ni41 1 0.39632544 0.81987342 0.34385346 1.0
Ni Ni42 1 0.85361813 0.14638187 0.58461825 1.0
Ni Ni43 1 0.49174005 0.73090955 0.07845460 1.0
Ni Ni44 1 0.75136701 0.59789866 0.55003741 1.0
Ni Ni45 1 0.95437134 0.70742927 0.29804809 1.0
Ni Ni46 1 0.92884082 0.43149272 0.81729289 1.0
Ni Ni47 1 0.34219639 0.65780361 0.21184583 1.0
Ni Ni48 1 0.49687018 0.50312982 0.82525072 1.0
Ni Ni49 1 0.99174005 0.23090955 0.42154540 1.0
Ni Ni50 1 0.29257073 0.04562866 0.29804809 1.0
Ni Ni51 1 0.45437134 0.20742927 0.20195191 1.0
Ni Ni52 1 0.20461517 0.04899430 0.12886288 1.0
Ni Ni53 1 0.23090955 0.99174005 0.57845460 1.0
Ni Ni54 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni55 1 0.60367456 0.18012658 0.65614654 1.0
Ni Ni56 1 0.15780361 0.84219639 0.71184583 1.0
Ni Ni57 1 0.55945366 0.44054634 0.65783061 1.0
Ni Ni58 1 0.20742927 0.45437134 0.79804809 1.0
Ni Ni59 1 0.26909045 0.50825995 0.07845460 1.0
Ni Ni60 1 0.00312982 0.99687018 0.32525072 1.0
Ni Ni61 1 0.94054634 0.05945366 0.15783061 1.0
Ni Ni62 1 0.73090955 0.49174005 0.92154540 1.0
Ni Ni63 1 0.04899430 0.20461517 0.87113712 1.0
Ni Ni64 1 0.57115918 0.06850728 0.31729289 1.0
Ni Ni65 1 0.78813042 0.85962960 0.57283025 1.0
Ni Ni66 1 0.56850728 0.07115918 0.81729289 1.0
Ni Ni67 1 0.09789866 0.25136701 0.05003741 1.0
Ni Ni68 1 0.95100570 0.79538483 0.12886288 1.0
Ni Ni69 1 0.79538483 0.95100570 0.87113712 1.0
Ni Ni70 1 0.00825995 0.76909045 0.57845460 1.0
Ni Ni71 1 0.29538483 0.45100570 0.62886288 1.0
Ni Ni72 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni73 1 0.31886242 0.68113758 0.73219544 1.0
Ni Ni74 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni75 1 0.81987342 0.39632544 0.65614654 1.0
Ni Ni76 1 0.81886242 0.18113758 0.76780456 1.0
Ni Ni77 1 0.14638187 0.85361813 0.41538175 1.0
Ni Ni78 1 0.08986630 0.46723743 0.95147556 1.0
Ni Ni79 1 0.58986630 0.96723743 0.54852444 1.0
Ni Ni80 1 0.24863299 0.40210134 0.44996259 1.0
Ni Ni81 1 0.89632544 0.31987342 0.15614654 1.0
Ni Ni82 1 0.64037040 0.71186958 0.92716975 1.0
Ni Ni83 1 0.53276257 0.91013370 0.95147556 1.0
Ni Ni84 1 0.76909045 0.00825995 0.42154540 1.0
Ni Ni85 1 0.46723743 0.08986630 0.04852444 1.0
Ni Ni86 1 0.05945366 0.94054634 0.84216939 1.0
Ni Ni87 1 0.65780361 0.34219639 0.78815417 1.0
Ni Ni88 1 0.14037040 0.21186958 0.57283025 1.0
Ni Ni89 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni90 1 0.28813042 0.35962960 0.92716975 1.0
Ni Ni91 1 0.68113758 0.31886242 0.26780456 1.0
Ni Ni92 1 0.41013370 0.03276257 0.45147556 1.0
Ni Ni93 1 0.68012658 0.10367456 0.15614654 1.0
Ni Ni94 1 0.90210134 0.74863299 0.94996259 1.0
Ni Ni95 1 0.35962960 0.28813042 0.07283025 1.0
C C96 1 0.05557477 0.94442523 0.21101486 1.0
C C97 1 0.43274019 0.05736649 0.91684835 1.0
C C98 1 0.44263351 0.06725981 0.58315165 1.0
C C99 1 0.94263351 0.56725981 0.91684835 1.0
C C100 1 0.06725981 0.44263351 0.41684835 1.0
C C101 1 0.55557477 0.44442523 0.28898514 1.0
C C102 1 0.44442523 0.55557477 0.71101486 1.0
C C103 1 0.05736649 0.43274019 0.08315165 1.0
C C104 1 0.56725981 0.94263351 0.08315165 1.0
C C105 1 0.55736649 0.93274019 0.41684835 1.0
C C106 1 0.94442523 0.05557477 0.78898514 1.0
C C107 1 0.93274019 0.55736649 0.58315165 1.0