Ca(GaS2)2

Alexandria ALEX

Alex-ID: agm005259532 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ca(GaS2)2

Alex-ID

agm005259532

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,304.33

Å³

晶胞参数 a

27.3685

晶胞参数 b

6.9112

晶胞参数 c

7.3085

α 角

70.65

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

Ca(GaS2)2

8.00 · 14.3%

16.00 · 28.6%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.0036

eV/atom

形成能

-1.4969

eV/atom

校正后总能量

-280.3886

原始总能量

-259.1579

电子结构

间接带隙

2.3846

直接带隙

2.3846

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_265_spg14

分解产物

Ca(GaS2)2

计算时间

2023-01-01 22:41:51.957681

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: agm005259532).

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 agm005259532
data_agm005259532
_cell_length_a     27.36850
_cell_length_b     6.91118
_cell_length_c     7.30855
_cell_angle_alpha  70.65183
_cell_angle_beta   90.00039
_cell_angle_gamma  90.00022
_cell_volume       1304.32787
_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 0.42929 0.05772 0.32899 1.00000
  Ca2 Ca 0.92928 0.44227 0.67102 1.00000
  Ca3 Ca 0.57071 0.94228 0.67101 1.00000
  Ca4 Ca 0.07072 0.55773 0.32898 1.00000
  Ca5 Ca 0.30715 0.60006 0.95279 1.00000
  Ca6 Ca 0.80715 0.89993 0.04720 1.00000
  Ca7 Ca 0.69285 0.39994 0.04721 1.00000
  Ca8 Ca 0.19285 0.10007 0.95280 1.00000
  Ga1 Ga 0.26547 0.91997 0.44836 1.00000
  Ga2 Ga 0.76547 0.58003 0.55165 1.00000
  Ga3 Ga 0.73453 0.08003 0.55164 1.00000
  Ga4 Ga 0.23453 0.41997 0.44835 1.00000
  Ga5 Ga 0.34949 0.13167 0.71092 1.00000
  Ga6 Ga 0.84950 0.36832 0.28908 1.00000
  Ga7 Ga 0.65051 0.86833 0.28908 1.00000
  Ga8 Ga 0.15050 0.63168 0.71092 1.00000
  Ga9 Ga 0.44820 0.44336 0.73261 1.00000
  Ga10 Ga 0.94820 0.05663 0.26740 1.00000
  Ga11 Ga 0.55180 0.55664 0.26739 1.00000
  Ga12 Ga 0.05180 0.94337 0.73260 1.00000
  Ga13 Ga 0.43538 0.73313 0.98355 1.00000
  Ga14 Ga 0.93538 0.76686 0.01645 1.00000
  Ga15 Ga 0.56462 0.26687 0.01645 1.00000
  Ga16 Ga 0.06462 0.23314 0.98355 1.00000
  S1 S 0.40265 0.41338 0.01206 1.00000
  S2 S 0.90264 0.08661 0.98795 1.00000
  S3 S 0.59735 0.58662 0.98794 1.00000
  S4 S 0.09736 0.91339 0.01205 1.00000
  S5 S 0.40169 0.36029 0.51166 1.00000
  S6 S 0.90169 0.13969 0.48836 1.00000
  S7 S 0.59831 0.63971 0.48834 1.00000
  S8 S 0.09831 0.86031 0.51164 1.00000
  S9 S 0.24715 0.74688 0.24062 1.00000
  S10 S 0.74715 0.75312 0.75938 1.00000
  S11 S 0.75285 0.25312 0.75938 1.00000
  S12 S 0.25285 0.24688 0.24062 1.00000
  S13 S 0.34244 0.87364 0.57156 1.00000
  S14 S 0.84245 0.62637 0.42843 1.00000
  S15 S 0.65756 0.12636 0.42844 1.00000
  S16 S 0.15755 0.37363 0.57157 1.00000
  S17 S 0.47073 0.78138 0.68557 1.00000
  S18 S 0.97073 0.71861 0.31444 1.00000
  S19 S 0.52927 0.21862 0.31443 1.00000
  S20 S 0.02927 0.28139 0.68556 1.00000
  S21 S 0.22108 0.80833 0.73795 1.00000
  S22 S 0.72108 0.69167 0.26205 1.00000
  S23 S 0.77892 0.19167 0.26205 1.00000
  S24 S 0.27892 0.30833 0.73795 1.00000
  S25 S 0.51471 0.23504 0.78394 1.00000
  S26 S 0.01470 0.26497 0.21606 1.00000
  S27 S 0.48529 0.76496 0.21606 1.00000
  S28 S 0.98530 0.73503 0.78394 1.00000
  S29 S 0.36955 0.92655 0.02152 1.00000
  S30 S 0.86955 0.57343 0.97849 1.00000
  S31 S 0.63045 0.07345 0.97848 1.00000
  S32 S 0.13045 0.42657 0.02151 1.00000

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