导航

HEAS Data Platform · 材料科学计算数据库

Cr4H10Os

Alexandria ALEX

Alex-ID: agm006509641 · 空间群: I4/m (#87)

基础信息

化学式
Cr4H10Os
Alex-ID
agm006509641
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
90.67
ų
晶胞参数 a
5.1098
Å
晶胞参数 b
5.1098
Å
晶胞参数 c
5.1098
Å
α 角
99.56
°
β 角
99.56
°
γ 角
131.91
°

组成

元素组成(原子分数)
组成信息
化学式
Cr4H10Os
Cr
4.00 · 26.7%
H
10.00 · 66.7%
Os
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1144
eV/atom
形成能
0.0599
eV/atom
校正后总能量
-81.2218
eV
原始总能量
-81.2218
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
9.8261
总磁矩
5.1853
μB

其他信息

原型 ID

AB4C10_73_spg87

分解产物

Os CrH H2

计算时间

2024-02-26 10:33:55

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: agm006509641).

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 agm006509641
data_agm006509641
_cell_length_a     5.10980
_cell_length_b     5.10980
_cell_length_c     5.10980
_cell_angle_alpha  99.55575
_cell_angle_beta   99.55575
_cell_angle_gamma  131.91178
_cell_volume       90.67055
_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 0.19725 0.59942 0.79667 1.00000
  Cr2 Cr 0.40058 0.19725 0.59783 1.00000
  Cr3 Cr 0.59942 0.80275 0.40217 1.00000
  Cr4 Cr 0.80275 0.40058 0.20333 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.46136 0.35983 0.30584 1.00000
  H3 H 0.64017 0.94602 0.10154 1.00000
  H4 H 0.84448 0.53864 0.89846 1.00000
  H5 H 0.05398 0.15552 0.69416 1.00000
  H6 H 0.53864 0.64017 0.69416 1.00000
  H7 H 0.75000 0.25000 0.50000 1.00000
  H8 H 0.94602 0.84448 0.30584 1.00000
  H9 H 0.15552 0.46136 0.10154 1.00000
  H10 H 0.35983 0.05398 0.89846 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
获取直接链接