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CrH2

Alexandria ALEX

Alex-ID: agm007115449 · 空间群: P6/mmm (#191)

基础信息

化学式
CrH2
Alex-ID
agm007115449
元素数
2
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
61.96
ų
晶胞参数 a
4.1246
Å
晶胞参数 b
4.1245
Å
晶胞参数 c
4.2057
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CrH2
Cr
3.00 · 33.3%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2096
eV/atom
形成能
0.1416
eV/atom
校正后总能量
-47.0345
eV
原始总能量
-47.0345
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0290
eV
费米能级态密度
3.3966
总磁矩
4.6439
μB

其他信息

原型 ID

AB2_3083_spg12

分解产物

CrH H2

计算时间

2024-01-29 08:51:54.540323

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: agm007115449).

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 agm007115449
data_agm007115449
_cell_length_a     4.12463
_cell_length_b     4.12450
_cell_length_c     4.20567
_cell_angle_alpha  89.99996
_cell_angle_beta   90.00034
_cell_angle_gamma  60.00207
_cell_volume       61.96271
_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
  Cr1 Cr 0.99998 0.99999 0.00001 1.00000
  Cr2 Cr 0.33324 0.33331 0.49999 1.00000
  Cr3 Cr 0.66668 0.66665 0.49999 1.00000
  H1 H 0.99998 0.49955 0.20703 1.00000
  H2 H 0.49954 0.99999 0.79294 1.00000
  H3 H 0.50040 0.49955 0.79292 1.00000
  H4 H 0.99998 0.50041 0.79295 1.00000
  H5 H 0.49954 0.50041 0.20706 1.00000
  H6 H 0.50039 0.99999 0.20705 1.00000
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