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Mg2CrSiH6

Alexandria ALEX

Alex-ID: agm007695832 · 空间群: P1 (#1)

基础信息

化学式
Mg2CrSiH6
Alex-ID
agm007695832
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
92.85
ų
晶胞参数 a
4.4745
Å
晶胞参数 b
5.4438
Å
晶胞参数 c
5.2250
Å
α 角
110.74
°
β 角
91.53
°
γ 角
125.11
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2CrSiH6
Mg
2.00 · 20.0%
Cr
1.00 · 10.0%
Si
1.00 · 10.0%
H
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1710
eV/atom
形成能
-0.0955
eV/atom
校正后总能量
-38.6293
eV
原始总能量
-38.6293
eV

电子结构

间接带隙
0.3101
eV
直接带隙
0.7453
eV
费米能级态密度
0.0617
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_658_spg1

分解产物

Mg2CrH8 MgH2 CrSi2

计算时间

2024-02-09 07:25:57

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: agm007695832).

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 agm007695832
data_agm007695832
_cell_length_a     4.47449
_cell_length_b     5.44384
_cell_length_c     5.22503
_cell_angle_alpha  110.73976
_cell_angle_beta   91.53043
_cell_angle_gamma  125.10742
_cell_volume       92.85303
_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
  Mg1 Mg 0.35605 0.76401 0.04928 1.00000
  Mg2 Mg 0.37498 0.15787 0.69229 1.00000
  Cr1 Cr 0.97995 0.44322 0.46315 1.00000
  Si1 Si 0.39878 0.37272 0.24608 1.00000
  H1 H 0.67790 0.07617 0.44367 1.00000
  H2 H 0.91756 0.69379 0.38654 1.00000
  H3 H 0.88128 0.59597 0.76530 1.00000
  H4 H 0.42528 0.77988 0.65660 1.00000
  H5 H 0.11487 0.34934 0.68291 1.00000
  H6 H 0.87335 0.26702 0.11418 1.00000
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