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MnCrH6

Alexandria ALEX

Alex-ID: agm076170498 · 空间群: Amm2 (#38)

基础信息

化学式
MnCrH6
Alex-ID
agm076170498
元素数
3
位点数
8
空间群
Amm2 (#38)
晶系
orthorhombic
体积
43.63
ų
晶胞参数 a
4.3852
Å
晶胞参数 b
4.3852
Å
晶胞参数 c
2.7216
Å
α 角
90.00
°
β 角
90.00
°
γ 角
123.53
°

组成

元素组成(原子分数)
组成信息
化学式
MnCrH6
Mn
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1469
eV/atom
形成能
0.0773
eV/atom
校正后总能量
-37.6129
eV
原始总能量
-37.6129
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
2.4807
总磁矩
4.3895
μB

其他信息

原型 ID

ABC6_41_spg38

分解产物

MnCrH2 H2

计算时间

2025-06-25 22:46:26

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: agm076170498).

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 agm076170498
data_agm076170498
_cell_length_a     4.38519
_cell_length_b     4.38519
_cell_length_c     2.72161
_cell_angle_alpha  89.99542
_cell_angle_beta   90.00458
_cell_angle_gamma  123.52628
_cell_volume       43.62926
_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 0.40238 0.59762 0.53041 1.00000
  Cr1 Cr 0.08486 0.91514 0.03100 1.00000
  H1 H 0.54500 0.45500 0.03064 1.00000
  H2 H 0.92690 0.07310 0.53107 1.00000
  H3 H 0.49654 0.93899 0.03096 1.00000
  H4 H 0.88208 0.61730 0.53098 1.00000
  H5 H 0.38270 0.11792 0.53098 1.00000
  H6 H 0.06101 0.50346 0.03096 1.00000
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