Ca2Ga3S6O

Alexandria ALEX

Alex-ID: agm010956076 · 空间群: P-42_1m (#113)

Alexandria Database API

基础信息

化学式

Ca2Ga3S6O

Alex-ID

agm010956076

元素数

位点数

空间群

P-42_1m (#113)

晶系

tetragonal

体积

525.42

Å³

晶胞参数 a

9.2713

晶胞参数 b

9.2713

晶胞参数 c

6.1125

α 角

90.00

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

Ca2Ga3S6O

4.00 · 16.7%

6.00 · 25.0%

12.00 · 50.0%

2.00 · 8.3%

能量与稳定性

凸包上方能量

0.0976

eV/atom

形成能

-1.6282

eV/atom

校正后总能量

-124.7061

原始总能量

-115.3400

电子结构

间接带隙

0.0000

直接带隙

0.0026

费米能级态密度

17.3214

总磁矩

0.1648

μB

其他信息

原型 ID

AB2C3D6_618_spg113

分解产物

CaGa4O7 Ca(GaS2)2 CaS CaSO4

计算时间

2024-04-23 16:45:53.856476

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: agm010956076).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010956076
data_agm010956076
_cell_length_a     9.27132
_cell_length_b     9.27132
_cell_length_c     6.11255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       525.41868
_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
  Ca1 Ca 0.14636 0.35364 0.52548 1.00000
  Ca2 Ca 0.64636 0.14636 0.47452 1.00000
  Ca3 Ca 0.85364 0.64636 0.52548 1.00000
  Ca4 Ca 0.35364 0.85364 0.47452 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.37188 0.12812 0.06755 1.00000
  Ga4 Ga 0.87188 0.37188 0.93245 1.00000
  Ga5 Ga 0.62812 0.87188 0.06755 1.00000
  Ga6 Ga 0.12812 0.62812 0.93245 1.00000
  S1 S 0.35951 0.14049 0.70628 1.00000
  S2 S 0.85951 0.35951 0.29372 1.00000
  S3 S 0.64049 0.85951 0.70628 1.00000
  S4 S 0.14049 0.64049 0.29372 1.00000
  S5 S 0.33696 0.57530 0.74635 1.00000
  S6 S 0.83696 0.92470 0.25365 1.00000
  S7 S 0.66304 0.42470 0.74635 1.00000
  S8 S 0.16304 0.07530 0.25365 1.00000
  S9 S 0.42470 0.33696 0.25365 1.00000
  S10 S 0.92470 0.16304 0.74635 1.00000
  S11 S 0.57530 0.66304 0.25365 1.00000
  S12 S 0.07530 0.83696 0.74635 1.00000
  O1 O 0.00000 0.50000 0.78554 1.00000
  O2 O 0.50000 0.00000 0.21446 1.00000

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