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MnInIBr2

Alexandria ALEX

Alex-ID: agm005014482 · 空间群: P2_1/m (#11)

基础信息

化学式
MnInIBr2
Alex-ID
agm005014482
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
398.29
ų
晶胞参数 a
4.3769
Å
晶胞参数 b
7.2406
Å
晶胞参数 c
12.8451
Å
α 角
101.93
°
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
MnInIBr2
Mn
2.00 · 20.0%
In
2.00 · 20.0%
I
2.00 · 20.0%
Br
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0479
eV/atom
形成能
-0.6008
eV/atom
校正后总能量
-39.6780
eV
原始总能量
-39.6780
eV

电子结构

间接带隙
1.6732
eV
直接带隙
1.7574
eV
费米能级态密度
0.0000
总磁矩
9.9987
μB

其他信息

原型 ID

ABCD2_1726_spg11

分解产物

MnBr2 InI

计算时间

2022-07-04 17:29:33.780472

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: agm005014482).

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 agm005014482
data_agm005014482
_cell_length_a     4.37690
_cell_length_b     7.24064
_cell_length_c     12.84513
_cell_angle_alpha  101.92771
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.29265
_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 0.84351 0.80187 1.00000
  Mn2 Mn 0.75000 0.15649 0.19813 1.00000
  In1 In 0.75000 0.23412 0.66634 1.00000
  In2 In 0.25000 0.76588 0.33366 1.00000
  I1 I 0.75000 0.50085 0.15927 1.00000
  I2 I 0.25000 0.49915 0.84073 1.00000
  Br1 Br 0.75000 0.01949 0.87214 1.00000
  Br2 Br 0.25000 0.98051 0.12786 1.00000
  Br3 Br 0.25000 0.87765 0.61390 1.00000
  Br4 Br 0.75000 0.12235 0.38610 1.00000
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