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MnCrSnH6

Alexandria ALEX

Alex-ID: agm007125569 · 空间群: C2 (#5)

基础信息

化学式
MnCrSnH6
Alex-ID
agm007125569
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
76.80
ų
晶胞参数 a
4.1796
Å
晶胞参数 b
4.0678
Å
晶胞参数 c
4.9691
Å
α 角
114.07
°
β 角
88.03
°
γ 角
95.33
°

组成

元素组成(原子分数)
组成信息
化学式
MnCrSnH6
Mn
1.00 · 11.1%
Cr
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1668
eV/atom
形成能
0.0926
eV/atom
校正后总能量
-41.4013
eV
原始总能量
-41.4012
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0578
eV
费米能级态密度
1.5254
总磁矩
3.3431
μB

其他信息

原型 ID

ABCD6_101_spg1

分解产物

H2 MnCrH2 SnH2

计算时间

2024-01-27 23:26:14.210033

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: agm007125569).

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 agm007125569
data_agm007125569
_cell_length_a     4.17963
_cell_length_b     4.06783
_cell_length_c     4.96910
_cell_angle_alpha  114.06874
_cell_angle_beta   88.02843
_cell_angle_gamma  95.33385
_cell_volume       76.80471
_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
  Mn1 Mn 0.49993 0.34608 0.69289 1.00000
  Cr1 Cr 0.99996 0.82701 0.65333 1.00000
  Sn1 Sn 0.49793 0.63984 0.27907 1.00000
  H1 H 0.19298 0.11289 0.47566 1.00000
  H2 H 0.80342 0.36435 0.47426 1.00000
  H3 H 0.70647 0.73144 0.87950 1.00000
  H4 H 0.77587 0.20155 0.83308 1.00000
  H5 H 0.29741 0.14518 0.87932 1.00000
  H6 H 0.22594 0.63147 0.83275 1.00000
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