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LaMgTiS4

Alexandria ALEX

Alex-ID: agm005227017 · 空间群: Imma (#74)

基础信息

化学式
LaMgTiS4
Alex-ID
agm005227017
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
333.15
ų
晶胞参数 a
7.8017
Å
晶胞参数 b
7.8017
Å
晶胞参数 c
7.8017
Å
α 角
122.40
°
β 角
118.43
°
γ 角
89.32
°

组成

元素组成(原子分数)
组成信息
化学式
LaMgTiS4
La
2.00 · 14.3%
Mg
2.00 · 14.3%
Ti
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1729
eV/atom
形成能
-1.9106
eV/atom
校正后总能量
-88.6022
eV
原始总能量
-83.2945
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
6.6808
总磁矩
2.0071
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

Mg(TiS2)4 Ti3S4 La2S3 MgS

计算时间

2023-05-06 18:09:16.659051

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: agm005227017).

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 agm005227017
data_agm005227017
_cell_length_a     7.80175
_cell_length_b     7.80175
_cell_length_c     7.80175
_cell_angle_alpha  122.40058
_cell_angle_beta   118.42757
_cell_angle_gamma  89.31915
_cell_volume       333.14866
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.12425 0.87425 0.25000 1.00000
  Mg2 Mg 0.87575 0.12575 0.75000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  S1 S 0.72922 0.75689 0.97233 1.00000
  S2 S 0.72453 0.73563 0.51110 1.00000
  S3 S 0.72453 0.21343 0.98890 1.00000
  S4 S 0.71543 0.24311 0.47233 1.00000
  S5 S 0.27547 0.78657 0.01110 1.00000
  S6 S 0.28457 0.75689 0.52767 1.00000
  S7 S 0.27078 0.24311 0.02767 1.00000
  S8 S 0.27547 0.26437 0.48890 1.00000
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