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Sr5(CrH)2

Alexandria ALEX

Alex-ID: agm006502000 · 空间群: Imma (#74)

基础信息

化学式
Sr5(CrH)2
Alex-ID
agm006502000
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
564.67
ų
晶胞参数 a
11.2295
Å
晶胞参数 b
11.2295
Å
晶胞参数 c
11.2295
Å
α 角
140.65
°
β 角
140.64
°
γ 角
56.87
°

组成

元素组成(原子分数)
组成信息
化学式
Sr5(CrH)2
Sr
10.00 · 55.6%
Cr
4.00 · 22.2%
H
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.4364
eV/atom
形成能
0.2251
eV/atom
校正后总能量
-64.2965
eV
原始总能量
-64.2965
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
9.6279
总磁矩
0.1775
μB

其他信息

原型 ID

A2B2C5_375_spg8

分解产物

Sr Cr SrH2

计算时间

2024-05-29 09:48:24.740335

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: agm006502000).

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 agm006502000
data_agm006502000
_cell_length_a     11.22951
_cell_length_b     11.22951
_cell_length_c     11.22951
_cell_angle_alpha  140.65441
_cell_angle_beta   140.64141
_cell_angle_gamma  56.87085
_cell_volume       564.67298
_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
  Sr1 Sr 0.10640 0.64364 0.96284 1.00000
  Sr2 Sr 0.31920 0.35636 0.46276 1.00000
  Sr3 Sr 0.60640 0.64357 0.46276 1.00000
  Sr4 Sr 0.81920 0.35643 0.96284 1.00000
  Sr5 Sr 0.31671 0.85407 0.96262 1.00000
  Sr6 Sr 0.10855 0.14593 0.46264 1.00000
  Sr7 Sr 0.81671 0.85409 0.46264 1.00000
  Sr8 Sr 0.60855 0.14591 0.96262 1.00000
  Sr9 Sr 0.71266 0.24327 0.45593 1.00000
  Sr10 Sr 0.21266 0.75673 0.46939 1.00000
  Cr1 Cr 0.96254 0.00000 0.96254 1.00000
  Cr2 Cr 0.46254 0.50000 0.96254 1.00000
  Cr3 Cr 0.21257 0.25211 0.96468 1.00000
  Cr4 Cr 0.71257 0.74789 0.96046 1.00000
  H1 H 0.58823 0.12448 0.46161 1.00000
  H2 H 0.33713 0.87552 0.46375 1.00000
  H3 H 0.08823 0.62662 0.46375 1.00000
  H4 H 0.83713 0.37338 0.46161 1.00000
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