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CoBi(H2Pt)4

Alexandria ALEX

Alex-ID: agm007013376 · 空间群: R3m (#160)

基础信息

化学式
CoBi(H2Pt)4
Alex-ID
agm007013376
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
133.61
ų
晶胞参数 a
5.6163
Å
晶胞参数 b
5.6163
Å
晶胞参数 c
5.6163
Å
α 角
63.00
°
β 角
63.00
°
γ 角
63.00
°

组成

元素组成(原子分数)
组成信息
化学式
CoBi(H2Pt)4
Co
1.00 · 7.1%
Bi
1.00 · 7.1%
H
8.00 · 57.1%
Pt
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.2411
eV/atom
形成能
0.1387
eV/atom
校正后总能量
-59.3324
eV
原始总能量
-59.3324
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0328
eV
费米能级态密度
1.7699
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_120_spg160

分解产物

Co3Pt BiPt H3Pt

计算时间

2024-01-28 12:07:08.244646

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: agm007013376).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007013376
data_agm007013376
_cell_length_a     5.61631
_cell_length_b     5.61631
_cell_length_c     5.61631
_cell_angle_alpha  63.00137
_cell_angle_beta   63.00137
_cell_angle_gamma  63.00137
_cell_volume       133.61451
_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
  Co1 Co 0.00987 0.00987 0.00987 1.00000
  Bi1 Bi 0.59838 0.59838 0.59838 1.00000
  H1 H 0.81176 0.81176 0.14396 1.00000
  H2 H 0.14396 0.81176 0.81176 1.00000
  H3 H 0.81176 0.14396 0.81176 1.00000
  H4 H 0.78270 0.78270 0.78270 1.00000
  H5 H 0.21831 0.21831 0.76287 1.00000
  H6 H 0.76287 0.21831 0.21831 1.00000
  H7 H 0.21831 0.76287 0.21831 1.00000
  H8 H 0.24281 0.24281 0.24281 1.00000
  Pt1 Pt 0.38871 0.38871 0.38871 1.00000
  Pt2 Pt 0.00607 0.00607 0.49887 1.00000
  Pt3 Pt 0.49887 0.00607 0.00607 1.00000
  Pt4 Pt 0.00607 0.49887 0.00607 1.00000
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