基础信息
化学式
Tb2Ni22C3
MP-ID
mp-1202495
元素数
3
位点数
108
密度
8.9036
g/cm³
体积
1,227.29
ų
晶胞参数 a
9.3604
Å
晶胞参数 b
9.3604
Å
晶胞参数 c
14.5662
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.92
°
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
-0.12759
eV/atom
能量/原子
-6.20654
eV/atom
凸包距离
0.0165
eV/atom
未修正能量
-6.2065
eV/atom
体积/原子
11.36
ų
c/a 比
1.5562
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
1.2483
μB
磁有序
FM
磁性位点数
14
磁化强度/体积
0.001020
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
0.806
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-1202495
参考引用
The crystal structure and related material properties of Tb2Ni22C3 were obtained from the Materials Project database (MP-ID: mp-1202495, 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_Tb2Ni22C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36043373
_cell_length_b 9.36043373
_cell_length_c 14.56618963
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.92346596
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ni22C3
_chemical_formula_sum 'Tb8 Ni88 C12'
_cell_volume 1227.28512038
_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
Tb Tb0 1 0.81481501 0.68518499 0.25000000 1.0
Tb Tb1 1 0.68518499 0.81481501 0.75000000 1.0
Tb Tb2 1 0.18518499 0.31481501 0.75000000 1.0
Tb Tb3 1 0.31481501 0.18518499 0.25000000 1.0
Tb Tb4 1 0.70702860 0.29297140 0.52800188 1.0
Tb Tb5 1 0.29297140 0.70702860 0.47199812 1.0
Tb Tb6 1 0.79297140 0.20702860 0.02800188 1.0
Tb Tb7 1 0.20702860 0.79297140 0.97199812 1.0
Ni Ni8 1 0.92845048 0.43046318 0.18173490 1.0
Ni Ni9 1 0.43046318 0.92845048 0.81826510 1.0
Ni Ni10 1 0.93046318 0.42845048 0.68173490 1.0
Ni Ni11 1 0.42845048 0.93046318 0.31826510 1.0
Ni Ni12 1 0.07154952 0.56953682 0.81826510 1.0
Ni Ni13 1 0.56953682 0.07154952 0.18173490 1.0
Ni Ni14 1 0.06953682 0.57154952 0.31826510 1.0
Ni Ni15 1 0.57154952 0.06953682 0.68173490 1.0
Ni Ni16 1 0.56072346 0.43927654 0.34196008 1.0
Ni Ni17 1 0.43927654 0.56072346 0.65803992 1.0
Ni Ni18 1 0.93927654 0.06072346 0.84196008 1.0
Ni Ni19 1 0.06072346 0.93927654 0.15803992 1.0
Ni Ni20 1 0.00854369 0.76841348 0.42195435 1.0
Ni Ni21 1 0.76841348 0.00854369 0.57804565 1.0
Ni Ni22 1 0.26841348 0.50854369 0.92195435 1.0
Ni Ni23 1 0.50854369 0.26841348 0.07804565 1.0
Ni Ni24 1 0.99145631 0.23158652 0.57804565 1.0
Ni Ni25 1 0.23158652 0.99145631 0.42195435 1.0
Ni Ni26 1 0.73158652 0.49145631 0.07804565 1.0
Ni Ni27 1 0.49145631 0.73158652 0.92195435 1.0
Ni Ni28 1 0.75189923 0.59758712 0.45009293 1.0
Ni Ni29 1 0.59758712 0.75189923 0.54990707 1.0
Ni Ni30 1 0.09758712 0.25189923 0.95009293 1.0
Ni Ni31 1 0.25189923 0.09758712 0.04990707 1.0
Ni Ni32 1 0.24810077 0.40241288 0.54990707 1.0
Ni Ni33 1 0.40241288 0.24810077 0.45009293 1.0
Ni Ni34 1 0.90241288 0.74810077 0.04990707 1.0
Ni Ni35 1 0.74810077 0.90241288 0.95009293 1.0
Ni Ni36 1 0.14067048 0.21195449 0.42701651 1.0
Ni Ni37 1 0.21195449 0.14067048 0.57298349 1.0
Ni Ni38 1 0.71195449 0.64067048 0.92701651 1.0
Ni Ni39 1 0.64067048 0.71195449 0.07298349 1.0
Ni Ni40 1 0.85932952 0.78804551 0.57298349 1.0
Ni Ni41 1 0.78804551 0.85932952 0.42701651 1.0
Ni Ni42 1 0.28804551 0.35932952 0.07298349 1.0
Ni Ni43 1 0.35932952 0.28804551 0.92701651 1.0
Ni Ni44 1 0.82145877 0.39576903 0.34388002 1.0
Ni Ni45 1 0.39576903 0.82145877 0.65611998 1.0
Ni Ni46 1 0.89576903 0.32145877 0.84388002 1.0
Ni Ni47 1 0.32145877 0.89576903 0.15611998 1.0
Ni Ni48 1 0.17854123 0.60423097 0.65611998 1.0
Ni Ni49 1 0.60423097 0.17854123 0.34388002 1.0
Ni Ni50 1 0.10423097 0.67854123 0.15611998 1.0
Ni Ni51 1 0.67854123 0.10423097 0.84388002 1.0
Ni Ni52 1 0.94910631 0.79713554 0.86976737 1.0
Ni Ni53 1 0.79713554 0.94910631 0.13023263 1.0
Ni Ni54 1 0.29713554 0.44910631 0.36976737 1.0
Ni Ni55 1 0.44910631 0.29713554 0.63023263 1.0
Ni Ni56 1 0.05089369 0.20286446 0.13023263 1.0
Ni Ni57 1 0.20286446 0.05089369 0.86976737 1.0
Ni Ni58 1 0.70286446 0.55089369 0.63023263 1.0
Ni Ni59 1 0.55089369 0.70286446 0.36976737 1.0
Ni Ni60 1 0.04657461 0.29313735 0.29879808 1.0
Ni Ni61 1 0.29313735 0.04657461 0.70120192 1.0
Ni Ni62 1 0.79313735 0.54657461 0.79879808 1.0
Ni Ni63 1 0.54657461 0.79313735 0.20120192 1.0
Ni Ni64 1 0.95342539 0.70686265 0.70120192 1.0
Ni Ni65 1 0.70686265 0.95342539 0.29879808 1.0
Ni Ni66 1 0.20686265 0.45342539 0.20120192 1.0
Ni Ni67 1 0.45342539 0.20686265 0.79879808 1.0
Ni Ni68 1 0.81937088 0.18062912 0.23308976 1.0
Ni Ni69 1 0.18062912 0.81937088 0.76691024 1.0
Ni Ni70 1 0.68062912 0.31937088 0.73308976 1.0
Ni Ni71 1 0.31937088 0.68062912 0.26691024 1.0
Ni Ni72 1 0.85570662 0.14429338 0.41355523 1.0
Ni Ni73 1 0.14429338 0.85570662 0.58644477 1.0
Ni Ni74 1 0.64429338 0.35570662 0.91355523 1.0
Ni Ni75 1 0.35570662 0.64429338 0.08644477 1.0
Ni Ni76 1 0.99792029 0.00207971 0.32542537 1.0
Ni Ni77 1 0.00207971 0.99792029 0.67457463 1.0
Ni Ni78 1 0.50207971 0.49792029 0.82542537 1.0
Ni Ni79 1 0.49792029 0.50207971 0.17457463 1.0
Ni Ni80 1 0.65838126 0.34161874 0.21172214 1.0
Ni Ni81 1 0.34161874 0.65838126 0.78827786 1.0
Ni Ni82 1 0.84161874 0.15838126 0.71172214 1.0
Ni Ni83 1 0.15838126 0.84161874 0.28827786 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 0.08998985 0.46773383 0.04836835 1.0
Ni Ni87 1 0.46773383 0.08998985 0.95163165 1.0
Ni Ni88 1 0.96773383 0.58998985 0.54836835 1.0
Ni Ni89 1 0.58998985 0.96773383 0.45163165 1.0
Ni Ni90 1 0.91001015 0.53226617 0.95163165 1.0
Ni Ni91 1 0.53226617 0.91001015 0.04836835 1.0
Ni Ni92 1 0.03226617 0.41001015 0.45163165 1.0
Ni Ni93 1 0.41001015 0.03226617 0.54836835 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 0.94538482 0.05461518 0.21150924 1.0
C C97 1 0.05461518 0.94538482 0.78849076 1.0
C C98 1 0.55461518 0.44538482 0.71150924 1.0
C C99 1 0.44538482 0.55461518 0.28849076 1.0
C C100 1 0.93204880 0.55756102 0.41640747 1.0
C C101 1 0.55756102 0.93204880 0.58359253 1.0
C C102 1 0.05756102 0.43204880 0.91640747 1.0
C C103 1 0.43204880 0.05756102 0.08359253 1.0
C C104 1 0.06795120 0.44243898 0.58359253 1.0
C C105 1 0.44243898 0.06795120 0.41640747 1.0
C C106 1 0.94243898 0.56795120 0.08359253 1.0
C C107 1 0.56795120 0.94243898 0.91640747 1.0