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CoH6Pb

Alexandria ALEX

Alex-ID: agm006646231 · 空间群: Immm (#71)

基础信息

化学式
CoH6Pb
Alex-ID
agm006646231
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
67.49
ų
晶胞参数 a
3.4517
Å
晶胞参数 b
4.7931
Å
晶胞参数 c
4.7867
Å
α 角
92.67
°
β 角
111.14
°
γ 角
111.08
°

组成

元素组成(原子分数)
组成信息
化学式
CoH6Pb
Co
1.00 · 12.5%
H
6.00 · 75.0%
Pb
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1912
eV/atom
形成能
0.1442
eV/atom
校正后总能量
-29.1167
eV
原始总能量
-29.1167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.0700
总磁矩
0.0001
μB

其他信息

原型 ID

ABC6_1114_spg12

分解产物

CoH H6Pb Pb

计算时间

2025-06-26 15:49:12

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: agm006646231).

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 agm006646231
data_agm006646231
_cell_length_a     3.45174
_cell_length_b     4.79311
_cell_length_c     4.78670
_cell_angle_alpha  92.67204
_cell_angle_beta   111.14071
_cell_angle_gamma  111.08200
_cell_volume       67.49014
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50009 0.93316 0.06687 1.00000
  H2 H 0.18847 0.34960 0.02685 1.00000
  H3 H 0.19394 0.03529 0.35128 1.00000
  H4 H 0.81153 0.65040 0.97315 1.00000
  H5 H 0.49991 0.06684 0.93313 1.00000
  H6 H 0.80606 0.96471 0.64872 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
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