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CoH6RhPb

Alexandria ALEX

Alex-ID: agm007665963 · 空间群: P1 (#1)

基础信息

化学式
CoH6RhPb
Alex-ID
agm007665963
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
85.61
ų
晶胞参数 a
4.5426
Å
晶胞参数 b
4.7773
Å
晶胞参数 c
5.3091
Å
α 角
91.65
°
β 角
120.55
°
γ 角
114.83
°

组成

元素组成(原子分数)
组成信息
化学式
CoH6RhPb
Co
1.00 · 11.1%
H
6.00 · 66.7%
Rh
1.00 · 11.1%
Pb
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0707
eV/atom
形成能
-0.0021
eV/atom
校正后总能量
-37.6408
eV
原始总能量
-37.6408
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1986
eV
费米能级态密度
1.8404
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_274_spg1

分解产物

CoH H6Pb H2RhPb H8Rh3

计算时间

2024-03-15 20:48:22.669306

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: agm007665963).

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 agm007665963
data_agm007665963
_cell_length_a     4.54263
_cell_length_b     4.77727
_cell_length_c     5.30906
_cell_angle_alpha  91.65336
_cell_angle_beta   120.55245
_cell_angle_gamma  114.83015
_cell_volume       85.60891
_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 0.19192 0.34024 0.48695 1.00000
  H1 H 0.89975 0.47282 0.28237 1.00000
  H2 H 0.33025 0.08595 0.65184 1.00000
  H3 H 0.37533 0.58650 0.33655 1.00000
  H4 H 0.11726 0.49473 0.71509 1.00000
  H5 H 0.57074 0.34865 0.52367 1.00000
  H6 H 0.82860 0.06003 0.49007 1.00000
  Rh1 Rh 0.89314 0.72471 0.53630 1.00000
  Pb1 Pb 0.79311 0.88631 0.97706 1.00000
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