Th4Co12Ni4B3C

Alexandria ALEX

Alex-ID: agm010980081 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

Th4Co12Ni4B3C

Alex-ID

agm010980081

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

303.48

Å³

晶胞参数 a

5.0299

晶胞参数 b

5.0299

晶胞参数 c

13.8511

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Th4Co12Ni4B3C

4.00 · 16.7%

12.00 · 50.0%

4.00 · 16.7%

3.00 · 12.5%

1.00 · 4.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3561

eV/atom

校正后总能量

-176.1132

原始总能量

-176.1132

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

27.9409

总磁矩

0.0116

μB

其他信息

原型 ID

AB3C4D4E12_2_spg187

分解产物

Th4Co12Ni4B3C

计算时间

2024-08-25 00:08:52.035039

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010980081).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

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

# CIF generated by HEAS from Alexandria entry agm010980081
data_agm010980081
_cell_length_a     5.02990
_cell_length_b     5.02990
_cell_length_c     13.85112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       303.48245
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.33333 0.66667 0.24898 1.00000
  Th2 Th 0.33333 0.66667 0.75102 1.00000
  Th3 Th 0.33333 0.66667 0.00000 1.00000
  Th4 Th 0.33333 0.66667 0.50000 1.00000
  Co1 Co 0.83135 0.66270 0.10013 1.00000
  Co2 Co 0.83338 0.66676 0.60507 1.00000
  Co3 Co 0.33730 0.16865 0.10013 1.00000
  Co4 Co 0.33324 0.16662 0.60507 1.00000
  Co5 Co 0.83135 0.16865 0.10013 1.00000
  Co6 Co 0.83338 0.16662 0.60507 1.00000
  Co7 Co 0.83135 0.66270 0.89987 1.00000
  Co8 Co 0.83338 0.66676 0.39493 1.00000
  Co9 Co 0.33730 0.16865 0.89987 1.00000
  Co10 Co 0.33324 0.16662 0.39493 1.00000
  Co11 Co 0.83135 0.16865 0.89987 1.00000
  Co12 Co 0.83338 0.16662 0.39493 1.00000
  Ni1 Ni 0.66667 0.33333 0.24876 1.00000
  Ni2 Ni 0.66667 0.33333 0.75124 1.00000
  Ni3 Ni 0.00000 0.00000 0.75223 1.00000
  Ni4 Ni 0.00000 0.00000 0.24777 1.00000
  B1 B 0.66667 0.33333 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  C1 C 0.66667 0.33333 0.00000 1.00000

获取直接链接