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Ca2AcPaS6

Alexandria ALEX

Alex-ID: agm004960087 · 空间群: R3 (#146)

基础信息

化学式
Ca2AcPaS6
Alex-ID
agm004960087
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
279.14
ų
晶胞参数 a
7.1448
Å
晶胞参数 b
7.1447
Å
晶胞参数 c
7.5425
Å
α 角
61.73
°
β 角
61.73
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2AcPaS6
Ca
2.00 · 20.0%
Ac
1.00 · 10.0%
Pa
1.00 · 10.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0429
eV/atom
形成能
-2.3115
eV/atom
校正后总能量
-65.4906
eV
原始总能量
-61.5098
eV

电子结构

间接带隙
2.0318
eV
直接带隙
2.0319
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Ca(PaS3)2 Ac3PaS7 CaS

计算时间

2022-08-02 21:10:21.976532

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: agm004960087).

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 agm004960087
data_agm004960087
_cell_length_a     7.14475
_cell_length_b     7.14465
_cell_length_c     7.54252
_cell_angle_alpha  61.72876
_cell_angle_beta   61.72717
_cell_angle_gamma  59.99691
_cell_volume       279.13972
_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 0.52413 0.52410 0.42765 1.00000
  Ca2 Ca 0.01436 0.01439 0.95688 1.00000
  Ac1 Ac 0.80935 0.80935 0.57195 1.00000
  Pa1 Pa 0.32171 0.32171 0.03486 1.00000
  S1 S 0.58948 0.21669 0.24724 1.00000
  S2 S 0.21670 0.94657 0.24723 1.00000
  S3 S 0.94656 0.58952 0.24723 1.00000
  S4 S 0.39579 0.70485 0.76073 1.00000
  S5 S 0.70486 0.13862 0.76072 1.00000
  S6 S 0.13865 0.39580 0.76072 1.00000
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