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Ba6PaS8

Alexandria ALEX

Alex-ID: agm005997574 · 空间群: R-3 (#148)

基础信息

化学式
Ba6PaS8
Alex-ID
agm005997574
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
470.62
ų
晶胞参数 a
8.2503
Å
晶胞参数 b
8.2503
Å
晶胞参数 c
8.2503
Å
α 角
68.80
°
β 角
68.80
°
γ 角
68.80
°

组成

元素组成(原子分数)
组成信息
化学式
Ba6PaS8
Ba
6.00 · 40.0%
Pa
1.00 · 6.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0887
eV/atom
形成能
-2.2811
eV/atom
校正后总能量
-88.2706
eV
原始总能量
-82.9629
eV

电子结构

间接带隙
0.2549
eV
直接带隙
0.2589
eV
费米能级态密度
2.6805
总磁矩
1.0544
μB

其他信息

原型 ID

AB6C8_227_spg148

分解产物

Ba5(PaS4)3 PaS BaS

计算时间

2023-08-31 15:14:03.655331

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: agm005997574).

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 agm005997574
data_agm005997574
_cell_length_a     8.25025
_cell_length_b     8.25025
_cell_length_c     8.25025
_cell_angle_alpha  68.80265
_cell_angle_beta   68.80266
_cell_angle_gamma  68.80265
_cell_volume       470.61971
_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
  Ba1 Ba 0.06050 0.48682 0.69762 1.00000
  Ba2 Ba 0.30238 0.93950 0.51318 1.00000
  Ba3 Ba 0.51318 0.30238 0.93950 1.00000
  Ba4 Ba 0.48682 0.69762 0.06050 1.00000
  Ba5 Ba 0.69762 0.06050 0.48682 1.00000
  Ba6 Ba 0.93950 0.51318 0.30238 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  S1 S 0.16672 0.67840 0.90605 1.00000
  S2 S 0.09395 0.83328 0.32160 1.00000
  S3 S 0.32160 0.09395 0.83328 1.00000
  S4 S 0.66053 0.66053 0.66053 1.00000
  S5 S 0.33947 0.33947 0.33947 1.00000
  S6 S 0.67840 0.90605 0.16672 1.00000
  S7 S 0.90605 0.16672 0.67840 1.00000
  S8 S 0.83328 0.32160 0.09395 1.00000
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