GaPAuSe3

Alexandria ALEX

Alex-ID: agm002178484 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

GaPAuSe3

Alex-ID

agm002178484

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

309.04

Å³

晶胞参数 a

7.3029

晶胞参数 b

6.9753

晶胞参数 c

8.0699

α 角

97.24

β 角

112.20

γ 角

118.69

组成

元素组成（原子分数）

组成信息

化学式

GaPAuSe3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.1896

eV/atom

形成能

-0.1128

eV/atom

校正后总能量

-45.7298

原始总能量

-45.7298

电子结构

间接带隙

0.8288

直接带隙

0.8611

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_4_spg12

分解产物

PAu PAuSe4 Ga2Se3

计算时间

2018-06-17 14:45:20

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: agm002178484).

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 agm002178484
data_agm002178484
_cell_length_a     7.30295
_cell_length_b     6.97527
_cell_length_c     8.06987
_cell_angle_alpha  97.24219
_cell_angle_beta   112.20217
_cell_angle_gamma  118.68564
_cell_volume       309.04367
_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
  P1 P 0.63342 0.06032 0.65754 1.00000
  P2 P 0.36658 0.93968 0.34246 1.00000
  Au1 Au 0.80917 0.88551 0.06491 1.00000
  Au2 Au 0.19083 0.11449 0.93509 1.00000
  Ga1 Ga 0.91315 0.32165 0.17480 1.00000
  Ga2 Ga 0.08685 0.67835 0.82520 1.00000
  Se1 Se 0.35564 0.65750 0.17110 1.00000
  Se2 Se 0.49955 0.27118 0.28534 1.00000
  Se3 Se 0.64436 0.34250 0.82890 1.00000
  Se4 Se 0.50045 0.72882 0.71466 1.00000
  Se5 Se 0.01482 0.79162 0.34024 1.00000
  Se6 Se 0.98518 0.20838 0.65976 1.00000

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