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LaMg2Mn3S8

Alexandria ALEX

Alex-ID: agm005291499 · 空间群: R-3m (#166)

基础信息

化学式
LaMg2Mn3S8
Alex-ID
agm005291499
元素数
4
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
299.85
ų
晶胞参数 a
7.6295
Å
晶胞参数 b
7.6295
Å
晶胞参数 c
7.6295
Å
α 角
58.03
°
β 角
58.03
°
γ 角
58.03
°

组成

元素组成(原子分数)
组成信息
化学式
LaMg2Mn3S8
La
1.00 · 7.1%
Mg
2.00 · 14.3%
Mn
3.00 · 21.4%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1299
eV/atom
形成能
-1.3562
eV/atom
校正后总能量
-87.6323
eV
原始总能量
-82.3246
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.4706
总磁矩
12.0054
μB

其他信息

原型 ID

AB2C3D8_187_spg160

分解产物

Mn2S3 La2S3 MgS

计算时间

2023-05-06 16:54:37.710217

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: agm005291499).

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 agm005291499
data_agm005291499
_cell_length_a     7.62954
_cell_length_b     7.62954
_cell_length_c     7.62954
_cell_angle_alpha  58.03001
_cell_angle_beta   58.03001
_cell_angle_gamma  58.03001
_cell_volume       299.84715
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.12160 0.12160 0.12160 1.00000
  Mg2 Mg 0.87840 0.87840 0.87840 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  S1 S 0.25338 0.25338 0.25338 1.00000
  S2 S 0.76153 0.76153 0.28356 1.00000
  S3 S 0.76153 0.28356 0.76153 1.00000
  S4 S 0.28356 0.76153 0.76153 1.00000
  S5 S 0.23847 0.71644 0.23847 1.00000
  S6 S 0.71644 0.23847 0.23847 1.00000
  S7 S 0.74662 0.74662 0.74662 1.00000
  S8 S 0.23847 0.23847 0.71644 1.00000
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