Tb2Ni22C3

HEA

MP-ID: mp-1202495 · 空间群: Cmce (#64)

Materials Project API

基础信息

化学式

Tb2Ni22C3

MP-ID

mp-1202495

元素数

位点数

108

密度

8.9036

g/cm³

体积

1,227.29

Å³

晶胞参数 a

9.3604

晶胞参数 b

9.3604

晶胞参数 c

14.5662

α 角

90.00

β 角

90.00

γ 角

105.92

晶体系统

Orthorhombic

Bravais 格子

点群

mmm

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

Å³

c/a 比

1.5561

电子属性

金属性

金属

带隙 (eV)

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩 (μB)

0.0222

磁有序

磁性位点数

磁化强度/体积 (μB/Å³)

2.00e-5

弹性数据不可用

引用与参考

Materials Project 官方页面

https://next-gen.materialsproject.org/materials/mp-1202495

关联任务 ID (1 个)

mp-1202495

CIF 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_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
  Tb  Tb1  1  0.68518499  0.81481501  0.75000000  1
  Tb  Tb2  1  0.18518499  0.31481501  0.75000000  1
  Tb  Tb3  1  0.31481501  0.18518499  0.25000000  1
  Tb  Tb4  1  0.70702860  0.29297140  0.52800188  1
  Tb  Tb5  1  0.29297140  0.70702860  0.47199812  1
  Tb  Tb6  1  0.79297140  0.20702860  0.02800188  1
  Tb  Tb7  1  0.20702860  0.79297140  0.97199812  1
  Ni  Ni8  1  0.92845048  0.43046318  0.18173490  1
  Ni  Ni9  1  0.43046318  0.92845048  0.81826510  1
  Ni  Ni10  1  0.93046318  0.42845048  0.68173490  1
  Ni  Ni11  1  0.42845048  0.93046318  0.31826510  1
  Ni  Ni12  1  0.07154952  0.56953682  0.81826510  1
  Ni  Ni13  1  0.56953682  0.07154952  0.18173490  1
  Ni  Ni14  1  0.06953682  0.57154952  0.31826510  1
  Ni  Ni15  1  0.57154952  0.06953682  0.68173490  1
  Ni  Ni16  1  0.56072346  0.43927654  0.34196008  1
  Ni  Ni17  1  0.43927654  0.56072346  0.65803992  1
  Ni  Ni18  1  0.93927654  0.06072346  0.84196008  1
  Ni  Ni19  1  0.06072346  0.93927654  0.15803992  1
  Ni  Ni20  1  0.00854369  0.76841348  0.42195435  1
  Ni  Ni21  1  0.76841348  0.00854369  0.57804565  1
  Ni  Ni22  1  0.26841348  0.50854369  0.92195435  1
  Ni  Ni23  1  0.50854369  0.26841348  0.07804565  1
  Ni  Ni24  1  0.99145631  0.23158652  0.57804565  1
  Ni  Ni25  1  0.23158652  0.99145631  0.42195435  1
  Ni  Ni26  1  0.73158652  0.49145631  0.07804565  1
  Ni  Ni27  1  0.49145631  0.73158652  0.92195435  1
  Ni  Ni28  1  0.75189923  0.59758712  0.45009293  1
  Ni  Ni29  1  0.59758712  0.75189923  0.54990707  1
  Ni  Ni30  1  0.09758712  0.25189923  0.95009293  1
  Ni  Ni31  1  0.25189923  0.09758712  0.04990707  1
  Ni  Ni32  1  0.24810077  0.40241288  0.54990707  1
  Ni  Ni33  1  0.40241288  0.24810077  0.45009293  1
  Ni  Ni34  1  0.90241288  0.74810077  0.04990707  1
  Ni  Ni35  1  0.74810077  0.90241288  0.95009293  1
  Ni  Ni36  1  0.14067048  0.21195449  0.42701651  1
  Ni  Ni37  1  0.21195449  0.14067048  0.57298349  1
  Ni  Ni38  1  0.71195449  0.64067048  0.92701651  1
  Ni  Ni39  1  0.64067048  0.71195449  0.07298349  1
  Ni  Ni40  1  0.85932952  0.78804551  0.57298349  1
  Ni  Ni41  1  0.78804551  0.85932952  0.42701651  1
  Ni  Ni42  1  0.28804551  0.35932952  0.07298349  1
  Ni  Ni43  1  0.35932952  0.28804551  0.92701651  1
  Ni  Ni44  1  0.82145877  0.39576903  0.34388002  1
  Ni  Ni45  1  0.39576903  0.82145877  0.65611998  1
  Ni  Ni46  1  0.89576903  0.32145877  0.84388002  1
  Ni  Ni47  1  0.32145877  0.89576903  0.15611998  1
  Ni  Ni48  1  0.17854123  0.60423097  0.65611998  1
  Ni  Ni49  1  0.60423097  0.17854123  0.34388002  1
  Ni  Ni50  1  0.10423097  0.67854123  0.15611998  1
  Ni  Ni51  1  0.67854123  0.10423097  0.84388002  1
  Ni  Ni52  1  0.94910631  0.79713554  0.86976737  1
  Ni  Ni53  1  0.79713554  0.94910631  0.13023263  1
  Ni  Ni54  1  0.29713554  0.44910631  0.36976737  1
  Ni  Ni55  1  0.44910631  0.29713554  0.63023263  1
  Ni  Ni56  1  0.05089369  0.20286446  0.13023263  1
  Ni  Ni57  1  0.20286446  0.05089369  0.86976737  1
  Ni  Ni58  1  0.70286446  0.55089369  0.63023263  1
  Ni  Ni59  1  0.55089369  0.70286446  0.36976737  1
  Ni  Ni60  1  0.04657461  0.29313735  0.29879808  1
  Ni  Ni61  1  0.29313735  0.04657461  0.70120192  1
  Ni  Ni62  1  0.79313735  0.54657461  0.79879808  1
  Ni  Ni63  1  0.54657461  0.79313735  0.20120192  1
  Ni  Ni64  1  0.95342539  0.70686265  0.70120192  1
  Ni  Ni65  1  0.70686265  0.95342539  0.29879808  1
  Ni  Ni66  1  0.20686265  0.45342539  0.20120192  1
  Ni  Ni67  1  0.45342539  0.20686265  0.79879808  1
  Ni  Ni68  1  0.81937088  0.18062912  0.23308976  1
  Ni  Ni69  1  0.18062912  0.81937088  0.76691024  1
  Ni  Ni70  1  0.68062912  0.31937088  0.73308976  1
  Ni  Ni71  1  0.31937088  0.68062912  0.26691024  1
  Ni  Ni72  1  0.85570662  0.14429338  0.41355523  1
  Ni  Ni73  1  0.14429338  0.85570662  0.58644477  1
  Ni  Ni74  1  0.64429338  0.35570662  0.91355523  1
  Ni  Ni75  1  0.35570662  0.64429338  0.08644477  1
  Ni  Ni76  1  0.99792029  0.00207971  0.32542537  1
  Ni  Ni77  1  0.00207971  0.99792029  0.67457463  1
  Ni  Ni78  1  0.50207971  0.49792029  0.82542537  1
  Ni  Ni79  1  0.49792029  0.50207971  0.17457463  1
  Ni  Ni80  1  0.65838126  0.34161874  0.21172214  1
  Ni  Ni81  1  0.34161874  0.65838126  0.78827786  1
  Ni  Ni82  1  0.84161874  0.15838126  0.71172214  1
  Ni  Ni83  1  0.15838126  0.84161874  0.28827786  1
  Ni  Ni84  1  0.00000000  -0.00000000  0.50000000  1
  Ni  Ni85  1  0.50000000  0.50000000  0.00000000  1
  Ni  Ni86  1  0.08998985  0.46773383  0.04836835  1
  Ni  Ni87  1  0.46773383  0.08998985  0.95163165  1
  Ni  Ni88  1  0.96773383  0.58998985  0.54836835  1
  Ni  Ni89  1  0.58998985  0.96773383  0.45163165  1
  Ni  Ni90  1  0.91001015  0.53226617  0.95163165  1
  Ni  Ni91  1  0.53226617  0.91001015  0.04836835  1
  Ni  Ni92  1  0.03226617  0.41001015  0.45163165  1
  Ni  Ni93  1  0.41001015  0.03226617  0.54836835  1
  Ni  Ni94  1  0.50000000  0.50000000  0.50000000  1
  Ni  Ni95  1  0.00000000  -0.00000000  -0.00000000  1
  C  C96  1  0.94538482  0.05461518  0.21150924  1
  C  C97  1  0.05461518  0.94538482  0.78849076  1
  C  C98  1  0.55461518  0.44538482  0.71150924  1
  C  C99  1  0.44538482  0.55461518  0.28849076  1
  C  C100  1  0.93204880  0.55756102  0.41640747  1
  C  C101  1  0.55756102  0.93204880  0.58359253  1
  C  C102  1  0.05756102  0.43204880  0.91640747  1
  C  C103  1  0.43204880  0.05756102  0.08359253  1
  C  C104  1  0.06795120  0.44243898  0.58359253  1
  C  C105  1  0.44243898  0.06795120  0.41640747  1
  C  C106  1  0.94243898  0.56795120  0.08359253  1
  C  C107  1  0.56795120  0.94243898  0.91640747  1