基础信息
化学式
Sm2Ni22C3
MP-ID
mp-1199812
元素数
3
位点数
108
密度
8.6969
g/cm³
体积
1,243.38
ų
晶胞参数 a
9.4035
Å
晶胞参数 b
9.4035
Å
晶胞参数 c
14.6111
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.77
°
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
-0.11963
eV/atom
能量/原子
-6.20456
eV/atom
凸包距离
0.0131
eV/atom
未修正能量
-6.2046
eV/atom
体积/原子
11.51
ų
c/a 比
1.5538
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
2.2281
μB
磁有序
FM
磁性位点数
18
磁化强度/体积
0.001790
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
N/A
溶质分数
0.185
间隙分数
0.111
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.809
家族
Ni-based Alloy
基质元素
Ni · 0.815
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-1199812
参考引用
The crystal structure and related material properties of Sm2Ni22C3 were obtained from the Materials Project database (MP-ID: mp-1199812, 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_Sm2Ni22C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40354141
_cell_length_b 9.40354141
_cell_length_c 14.61112636
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.77047940
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ni22C3
_chemical_formula_sum 'Sm8 Ni88 C12'
_cell_volume 1243.37837348
_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
Sm Sm0 1 0.81450574 0.68549426 0.25000000 1.0
Sm Sm1 1 0.68549426 0.81450574 0.75000000 1.0
Sm Sm2 1 0.18549426 0.31450574 0.75000000 1.0
Sm Sm3 1 0.31450574 0.18549426 0.25000000 1.0
Sm Sm4 1 0.70707521 0.29292479 0.52810153 1.0
Sm Sm5 1 0.29292479 0.70707521 0.47189847 1.0
Sm Sm6 1 0.79292479 0.20707521 0.02810153 1.0
Sm Sm7 1 0.20707521 0.79292479 0.97189847 1.0
Ni Ni8 1 0.92873634 0.43011425 0.18186400 1.0
Ni Ni9 1 0.43011425 0.92873634 0.81813600 1.0
Ni Ni10 1 0.93011425 0.42873634 0.68186400 1.0
Ni Ni11 1 0.42873634 0.93011425 0.31813600 1.0
Ni Ni12 1 0.07126366 0.56988575 0.81813600 1.0
Ni Ni13 1 0.56988575 0.07126366 0.18186400 1.0
Ni Ni14 1 0.06988575 0.57126366 0.31813600 1.0
Ni Ni15 1 0.57126366 0.06988575 0.68186400 1.0
Ni Ni16 1 0.56061347 0.43938653 0.34219382 1.0
Ni Ni17 1 0.43938653 0.56061347 0.65780618 1.0
Ni Ni18 1 0.93938653 0.06061347 0.84219382 1.0
Ni Ni19 1 0.06061347 0.93938653 0.15780618 1.0
Ni Ni20 1 0.00841422 0.76882222 0.42210816 1.0
Ni Ni21 1 0.76882222 0.00841422 0.57789184 1.0
Ni Ni22 1 0.26882222 0.50841422 0.92210816 1.0
Ni Ni23 1 0.50841422 0.26882222 0.07789184 1.0
Ni Ni24 1 0.99158578 0.23117778 0.57789184 1.0
Ni Ni25 1 0.23117778 0.99158578 0.42210816 1.0
Ni Ni26 1 0.73117778 0.49158578 0.07789184 1.0
Ni Ni27 1 0.49158578 0.73117778 0.92210816 1.0
Ni Ni28 1 0.75224793 0.59800162 0.45011963 1.0
Ni Ni29 1 0.59800162 0.75224793 0.54988037 1.0
Ni Ni30 1 0.09800162 0.25224793 0.95011963 1.0
Ni Ni31 1 0.25224793 0.09800162 0.04988037 1.0
Ni Ni32 1 0.24775207 0.40199838 0.54988037 1.0
Ni Ni33 1 0.40199838 0.24775207 0.45011963 1.0
Ni Ni34 1 0.90199838 0.74775207 0.04988037 1.0
Ni Ni35 1 0.74775207 0.90199838 0.95011963 1.0
Ni Ni36 1 0.14010053 0.21172863 0.42740521 1.0
Ni Ni37 1 0.21172863 0.14010053 0.57259479 1.0
Ni Ni38 1 0.71172863 0.64010053 0.92740521 1.0
Ni Ni39 1 0.64010053 0.71172863 0.07259479 1.0
Ni Ni40 1 0.85989947 0.78827137 0.57259479 1.0
Ni Ni41 1 0.78827137 0.85989947 0.42740521 1.0
Ni Ni42 1 0.28827137 0.35989947 0.07259479 1.0
Ni Ni43 1 0.35989947 0.28827137 0.92740521 1.0
Ni Ni44 1 0.82165031 0.39545395 0.34355160 1.0
Ni Ni45 1 0.39545395 0.82165031 0.65644840 1.0
Ni Ni46 1 0.89545395 0.32165031 0.84355160 1.0
Ni Ni47 1 0.32165031 0.89545395 0.15644840 1.0
Ni Ni48 1 0.17834969 0.60454605 0.65644840 1.0
Ni Ni49 1 0.60454605 0.17834969 0.34355160 1.0
Ni Ni50 1 0.10454605 0.67834969 0.15644840 1.0
Ni Ni51 1 0.67834969 0.10454605 0.84355160 1.0
Ni Ni52 1 0.94844214 0.79680366 0.86926136 1.0
Ni Ni53 1 0.79680366 0.94844214 0.13073864 1.0
Ni Ni54 1 0.29680366 0.44844214 0.36926136 1.0
Ni Ni55 1 0.44844214 0.29680366 0.63073864 1.0
Ni Ni56 1 0.05155786 0.20319634 0.13073864 1.0
Ni Ni57 1 0.20319634 0.05155786 0.86926136 1.0
Ni Ni58 1 0.70319634 0.55155786 0.63073864 1.0
Ni Ni59 1 0.55155786 0.70319634 0.36926136 1.0
Ni Ni60 1 0.04624560 0.29370532 0.29903527 1.0
Ni Ni61 1 0.29370532 0.04624560 0.70096473 1.0
Ni Ni62 1 0.79370532 0.54624560 0.79903527 1.0
Ni Ni63 1 0.54624560 0.79370532 0.20096473 1.0
Ni Ni64 1 0.95375440 0.70629468 0.70096473 1.0
Ni Ni65 1 0.70629468 0.95375440 0.29903527 1.0
Ni Ni66 1 0.20629468 0.45375440 0.20096473 1.0
Ni Ni67 1 0.45375440 0.20629468 0.79903527 1.0
Ni Ni68 1 0.81992909 0.18007091 0.23338532 1.0
Ni Ni69 1 0.18007091 0.81992909 0.76661468 1.0
Ni Ni70 1 0.68007091 0.31992909 0.73338532 1.0
Ni Ni71 1 0.31992909 0.68007091 0.26661468 1.0
Ni Ni72 1 0.85647488 0.14352512 0.41291801 1.0
Ni Ni73 1 0.14352512 0.85647488 0.58708199 1.0
Ni Ni74 1 0.64352512 0.35647488 0.91291801 1.0
Ni Ni75 1 0.35647488 0.64352512 0.08708199 1.0
Ni Ni76 1 0.99788261 0.00211739 0.32524042 1.0
Ni Ni77 1 0.00211739 0.99788261 0.67475958 1.0
Ni Ni78 1 0.50211739 0.49788261 0.82524042 1.0
Ni Ni79 1 0.49788261 0.50211739 0.17475958 1.0
Ni Ni80 1 0.65860133 0.34139867 0.21177928 1.0
Ni Ni81 1 0.34139867 0.65860133 0.78822072 1.0
Ni Ni82 1 0.84139867 0.15860133 0.71177928 1.0
Ni Ni83 1 0.15860133 0.84139867 0.28822072 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 0.09036868 0.46769857 0.04845464 1.0
Ni Ni87 1 0.46769857 0.09036868 0.95154536 1.0
Ni Ni88 1 0.96769857 0.59036868 0.54845464 1.0
Ni Ni89 1 0.59036868 0.96769857 0.45154536 1.0
Ni Ni90 1 0.90963132 0.53230143 0.95154536 1.0
Ni Ni91 1 0.53230143 0.90963132 0.04845464 1.0
Ni Ni92 1 0.03230143 0.40963132 0.45154536 1.0
Ni Ni93 1 0.40963132 0.03230143 0.54845464 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 0.94525333 0.05474667 0.21082122 1.0
C C97 1 0.05474667 0.94525333 0.78917878 1.0
C C98 1 0.55474667 0.44525333 0.71082122 1.0
C C99 1 0.44525333 0.55474667 0.28917878 1.0
C C100 1 0.93220979 0.55742388 0.41649354 1.0
C C101 1 0.55742388 0.93220979 0.58350646 1.0
C C102 1 0.05742388 0.43220979 0.91649354 1.0
C C103 1 0.43220979 0.05742388 0.08350646 1.0
C C104 1 0.06779021 0.44257612 0.58350646 1.0
C C105 1 0.44257612 0.06779021 0.41649354 1.0
C C106 1 0.94257612 0.56779021 0.08350646 1.0
C C107 1 0.56779021 0.94257612 0.91649354 1.0