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CrH5Ir2

Alexandria ALEX

Alex-ID: agm011717876 · 空间群: I4mm (#107)

基础信息

化学式
CrH5Ir2
Alex-ID
agm011717876
元素数
3
位点数
8
空间群
I4mm (#107)
晶系
tetragonal
体积
67.63
ų
晶胞参数 a
4.9933
Å
晶胞参数 b
4.9933
Å
晶胞参数 c
4.9933
Å
α 角
131.88
°
β 角
131.88
°
γ 角
70.42
°

组成

元素组成(原子分数)
组成信息
化学式
CrH5Ir2
Cr
1.00 · 12.5%
H
5.00 · 62.5%
Ir
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.3428
eV/atom
形成能
0.2536
eV/atom
校正后总能量
-41.5151
eV
原始总能量
-41.5151
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
4.6551
总磁矩
3.2987
μB

其他信息

原型 ID

AB2C5_1066_spg8

分解产物

Cr2HIr2 CrIr3 H2

计算时间

2024-03-15 12:09:18

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: agm011717876).

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 agm011717876
data_agm011717876
_cell_length_a     4.99335
_cell_length_b     4.99335
_cell_length_c     4.99335
_cell_angle_alpha  131.87976
_cell_angle_beta   131.87976
_cell_angle_gamma  70.41900
_cell_volume       67.63242
_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 0.55960 0.55960 0.00000 1.00000
  H1 H 0.71737 0.16347 0.00000 1.00000
  H2 H 0.16347 0.16347 0.44611 1.00000
  H3 H 0.71737 0.71737 0.55389 1.00000
  H4 H 0.16347 0.71737 0.00000 1.00000
  H5 H 0.77186 0.77186 0.00000 1.00000
  Ir1 Ir 0.81490 0.31490 0.50000 1.00000
  Ir2 Ir 0.31490 0.81490 0.50000 1.00000
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