GaGeS4

Alexandria ALEX

Alex-ID: agm005259270 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

GaGeS4

Alex-ID

agm005259270

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

897.12

Å³

晶胞参数 a

12.1545

晶胞参数 b

11.9339

晶胞参数 c

9.4757

α 角

68.07

β 角

65.61

γ 角

46.32

组成

元素组成（原子分数）

组成信息

化学式

GaGeS4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1750

eV/atom

形成能

-0.7063

eV/atom

校正后总能量

-113.5772

原始总能量

-102.9618

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

18.4366

总磁矩

4.2066

μB

其他信息

原型 ID

ABC4_1068_spg24

分解产物

GeS11 Ga2S3 GeS2

计算时间

2023-05-10 07:05:52.921485

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: agm005259270).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005259270
data_agm005259270
_cell_length_a     12.15447
_cell_length_b     11.93386
_cell_length_c     9.47567
_cell_angle_alpha  68.06768
_cell_angle_beta   65.61461
_cell_angle_gamma  46.31772
_cell_volume       897.11562
_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
  Ga1 Ga 0.66768 0.95550 0.06483 1.00000
  Ga2 Ga 0.95550 0.66768 0.31198 1.00000
  Ga3 Ga 0.93802 0.18517 0.29450 1.00000
  Ga4 Ga 0.18517 0.93802 0.58232 1.00000
  Ge1 Ge 0.78888 0.08864 0.69410 1.00000
  Ge2 Ge 0.08864 0.78888 0.42838 1.00000
  Ge3 Ge 0.55590 0.82162 0.46112 1.00000
  Ge4 Ge 0.82162 0.55590 0.16136 1.00000
  S1 S 0.57354 0.16914 0.88040 1.00000
  S2 S 0.16914 0.57354 0.37692 1.00000
  S3 S 0.36960 0.87308 0.67646 1.00000
  S4 S 0.87308 0.36960 0.08086 1.00000
  S5 S 0.88188 0.88188 0.11812 1.00000
  S6 S 0.87246 0.87246 0.62754 1.00000
  S7 S 0.62246 0.62246 0.37754 1.00000
  S8 S 0.13188 0.13188 0.36812 1.00000
  S9 S 0.74024 0.75569 0.97023 1.00000
  S10 S 0.96437 0.04197 0.78326 1.00000
  S11 S 0.75569 0.74024 0.53384 1.00000
  S12 S 0.04197 0.96437 0.21040 1.00000
  S13 S 0.46674 0.03960 0.28563 1.00000
  S14 S 0.71616 0.27977 0.49431 1.00000
  S15 S 0.03960 0.46674 0.20803 1.00000
  S16 S 0.27977 0.71616 0.50976 1.00000

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