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MgCrSiH6

Alexandria ALEX

Alex-ID: agm007115751 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
MgCrSiH6
Alex-ID
agm007115751
元素数
4
位点数
9
空间群
Amm2 (#38)
晶系
orthorhombic
体积
80.26
ų
晶胞参数 a
4.2606
Å
晶胞参数 b
4.3576
Å
晶胞参数 c
4.3446
Å
α 角
84.26
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
MgCrSiH6
Mg
1.00 · 11.1%
Cr
1.00 · 11.1%
Si
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2678
eV/atom
形成能
0.0435
eV/atom
校正后总能量
-35.6879
eV
原始总能量
-35.6879
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0153
eV
费米能级态密度
0.5796
总磁矩
0.9890
μB

其他信息

原型 ID

ABCD6_248_spg1

分解产物

Mg2CrH8 Cr3Si SiH20 CrSi2

计算时间

2024-01-28 02:16:07.681342

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: agm007115751).

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 agm007115751
data_agm007115751
_cell_length_a     4.26058
_cell_length_b     4.35758
_cell_length_c     4.34465
_cell_angle_alpha  84.25937
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       80.25750
_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 0.00000 0.76473 0.23192 1.00000
  Cr1 Cr 0.00000 0.26888 0.73171 1.00000
  Si1 Si 0.50000 0.11001 0.88803 1.00000
  H1 H 0.25026 0.41347 0.97644 1.00000
  H2 H 0.75006 0.02718 0.58220 1.00000
  H3 H 0.75956 0.48760 0.51607 1.00000
  H4 H 0.74974 0.41347 0.97644 1.00000
  H5 H 0.24044 0.48760 0.51607 1.00000
  H6 H 0.24994 0.02718 0.58220 1.00000
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