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MnInHOs2

Alexandria ALEX

Alex-ID: agm007675694 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
MnInHOs2
Alex-ID
agm007675694
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
135.40
ų
晶胞参数 a
6.9709
Å
晶胞参数 b
4.3090
Å
晶胞参数 c
4.7358
Å
α 角
72.14
°
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
MnInHOs2
Mn
2.00 · 20.0%
In
2.00 · 20.0%
H
2.00 · 20.0%
Os
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3759
eV/atom
形成能
0.3287
eV/atom
校正后总能量
-71.9897
eV
原始总能量
-71.9897
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
5.1267
总磁矩
3.8681
μB

其他信息

原型 ID

ABCD2_1732_spg63

分解产物

InH6Os Mn4H3 Os In

计算时间

2024-06-24 12:08:20.175764

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: agm007675694).

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 agm007675694
data_agm007675694
_cell_length_a     6.97095
_cell_length_b     4.30899
_cell_length_c     4.73579
_cell_angle_alpha  72.14250
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.39889
_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 0.25000 0.82617 0.92545 1.00000
  Mn2 Mn 0.75000 0.17383 0.07455 1.00000
  In1 In 0.25000 0.11315 0.35648 1.00000
  In2 In 0.75000 0.88685 0.64352 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.05967 0.41156 0.76001 1.00000
  Os2 Os 0.94033 0.58844 0.23999 1.00000
  Os3 Os 0.44033 0.41156 0.76001 1.00000
  Os4 Os 0.55967 0.58844 0.23999 1.00000
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