导航

HEAS Data Platform · 材料科学计算数据库

La2Mn2Cl

Alexandria ALEX

Alex-ID: agm005411995 · 空间群: I4/mmm (#139)

基础信息

化学式
La2Mn2Cl
Alex-ID
agm005411995
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
115.62
ų
晶胞参数 a
5.3928
Å
晶胞参数 b
5.3928
Å
晶胞参数 c
5.3928
Å
α 角
116.83
°
β 角
116.83
°
γ 角
95.59
°

组成

元素组成(原子分数)
组成信息
化学式
La2Mn2Cl
La
2.00 · 40.0%
Mn
2.00 · 40.0%
Cl
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.8094
eV/atom
形成能
0.0474
eV/atom
校正后总能量
-29.2108
eV
原始总能量
-29.2108
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
5.7433
总磁矩
4.0362
μB

其他信息

原型 ID

AB2C2_40_spg139

分解产物

La2Cl5 La Mn

计算时间

2023-03-17 12:16:26.978671

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: agm005411995).

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 agm005411995
data_agm005411995
_cell_length_a     5.39275
_cell_length_b     5.39275
_cell_length_c     5.39275
_cell_angle_alpha  116.82940
_cell_angle_beta   116.82940
_cell_angle_gamma  95.58539
_cell_volume       115.61614
_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 0.75000 0.25000 0.50000 1.00000
  La2 La 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.66607 0.66607 0.00000 1.00000
  Mn2 Mn 0.33393 0.33393 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
获取直接链接