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CoH3RuAu

Alexandria ALEX

Alex-ID: agm006992152 · 空间群: P2_1/m (#11)

基础信息

化学式
CoH3RuAu
Alex-ID
agm006992152
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
119.09
ų
晶胞参数 a
2.7492
Å
晶胞参数 b
4.8423
Å
晶胞参数 c
8.9475
Å
α 角
88.89
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CoH3RuAu
Co
2.00 · 16.7%
H
6.00 · 50.0%
Ru
2.00 · 16.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1733
eV/atom
形成能
0.1483
eV/atom
校正后总能量
-57.0130
eV
原始总能量
-57.0130
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
8.3027
总磁矩
3.4871
μB

其他信息

原型 ID

ABCD3_920_spg11

分解产物

CoH H6Au Ru Au

计算时间

2024-03-05 10:05:51.895848

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: agm006992152).

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 agm006992152
data_agm006992152
_cell_length_a     2.74923
_cell_length_b     4.84227
_cell_length_c     8.94753
_cell_angle_alpha  88.88944
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.09185
_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 0.25000 0.92346 0.88779 1.00000
  Co2 Co 0.75000 0.07654 0.11221 1.00000
  H1 H 0.75000 0.73196 0.35312 1.00000
  H2 H 0.25000 0.26804 0.64688 1.00000
  H3 H 0.25000 0.20338 0.22234 1.00000
  H4 H 0.75000 0.79662 0.77766 1.00000
  H5 H 0.75000 0.19199 0.43458 1.00000
  H6 H 0.25000 0.80801 0.56542 1.00000
  Ru1 Ru 0.25000 0.96134 0.37276 1.00000
  Ru2 Ru 0.75000 0.03866 0.62724 1.00000
  Au1 Au 0.25000 0.59202 0.13408 1.00000
  Au2 Au 0.75000 0.40798 0.86592 1.00000
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