导航

HEAS Data Platform · 材料科学计算数据库

Mg2GaMo3S8

Alexandria ALEX

Alex-ID: agm005284140 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Mg2GaMo3S8
Alex-ID
agm005284140
元素数
4
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
288.78
ų
晶胞参数 a
7.4280
Å
晶胞参数 b
7.4280
Å
晶胞参数 c
7.4280
Å
α 角
59.85
°
β 角
59.85
°
γ 角
59.85
°

组成

元素组成（原子分数）
组成信息
化学式
Mg2GaMo3S8
Mg
2.00 · 14.3%
Ga
1.00 · 7.1%
Mo
3.00 · 21.4%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.3247
eV/atom
形成能
-1.0365
eV/atom
校正后总能量
-86.2427
eV
原始总能量
-80.9350
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
5.3749
总磁矩
8.4118
μB

其他信息

原型 ID

AB2C3D8_5_spg160

分解产物

Ga4Mo GaS MgS MoS2

计算时间

2023-05-06 16:50:00.700515

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: agm005284140).

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 agm005284140
data_agm005284140
_cell_length_a     7.42797
_cell_length_b     7.42797
_cell_length_c     7.42797
_cell_angle_alpha  59.84567
_cell_angle_beta   59.84567
_cell_angle_gamma  59.84567
_cell_volume       288.78325
_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
  Mg1 Mg 0.12321 0.12321 0.12321 1.00000
  Mg2 Mg 0.87679 0.87679 0.87679 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  S1 S 0.26023 0.26023 0.26023 1.00000
  S2 S 0.28458 0.73936 0.73936 1.00000
  S3 S 0.73936 0.73936 0.28458 1.00000
  S4 S 0.73936 0.28458 0.73936 1.00000
  S5 S 0.26064 0.26064 0.71542 1.00000
  S6 S 0.26064 0.71542 0.26064 1.00000
  S7 S 0.73977 0.73977 0.73977 1.00000
  S8 S 0.71542 0.26064 0.26064 1.00000
获取直接链接