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LaMn3Sn2

Alexandria ALEX

Alex-ID: agm002288198 · 空间群: P6/mmm (#191)

基础信息

化学式
LaMn3Sn2
Alex-ID
agm002288198
元素数
3
位点数
6
空间群
P6/mmm (#191)
晶系
hexagonal
体积
121.86
ų
晶胞参数 a
4.2402
Å
晶胞参数 b
5.7605
Å
晶胞参数 c
5.7605
Å
α 角
120.00
°
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
LaMn3Sn2
Mn
3.00 · 50.0%
Sn
2.00 · 33.3%
La
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.3286
eV/atom
形成能
-0.0154
eV/atom
校正后总能量
-40.5343
eV
原始总能量
-40.5343
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
6.7218
总磁矩
7.2874
μB

其他信息

原型 ID

AB2C3_1_spg191

分解产物

La2Sn3 La2Sn5 Mn

计算时间

2018-09-11 00:40:30

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: agm002288198).

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 agm002288198
data_agm002288198
_cell_length_a     4.24024
_cell_length_b     5.76053
_cell_length_c     5.76053
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.85567
_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 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.33333 0.66667 1.00000
  Sn2 Sn 0.00000 0.66667 0.33333 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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