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MnH6I

Alexandria ALEX

Alex-ID: agm079477495 · 空间群: P1 (#1)

基础信息

化学式
MnH6I
Alex-ID
agm079477495
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
121.94
ų
晶胞参数 a
5.8908
Å
晶胞参数 b
5.7411
Å
晶胞参数 c
7.0250
Å
α 角
94.77
°
β 角
123.03
°
γ 角
127.87
°

组成

元素组成(原子分数)
组成信息
化学式
MnH6I
Mn
1.00 · 12.5%
H
6.00 · 75.0%
I
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.2038
eV/atom
形成能
0.0687
eV/atom
校正后总能量
-29.6083
eV
原始总能量
-29.6083
eV

电子结构

间接带隙
0.5591
eV
直接带隙
0.6731
eV
费米能级态密度
-0.0930
总磁矩
1.9999
μB

其他信息

原型 ID

ABC6_25_spg2

分解产物

MnH2 H9I Mn(HI)2

计算时间

2025-06-27 11:22:02

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: agm079477495).

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 agm079477495
data_agm079477495
_cell_length_a     5.89079
_cell_length_b     5.74109
_cell_length_c     7.02497
_cell_angle_alpha  94.76891
_cell_angle_beta   123.03477
_cell_angle_gamma  127.86872
_cell_volume       121.94261
_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 0.90085 0.49427 0.28117 1.00000
  H1 H 0.49480 0.40660 0.16333 1.00000
  H2 H 0.94332 0.75096 0.19962 1.00000
  H3 H 0.45274 0.25881 0.20431 1.00000
  H4 H 0.79713 0.18559 0.36031 1.00000
  H5 H 0.30013 0.67273 0.36083 1.00000
  H6 H 0.01710 0.29603 0.40028 1.00000
  I1 I 0.59394 0.18502 0.78016 1.00000
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