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Li3PaBr8

Alexandria ALEX

Alex-ID: agm005995949 · 空间群: R-3m (#166)

基础信息

化学式
Li3PaBr8
Alex-ID
agm005995949
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
395.79
ų
晶胞参数 a
8.1645
Å
晶胞参数 b
8.1639
Å
晶胞参数 c
8.3367
Å
α 角
119.51
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li3PaBr8
Li
3.00 · 25.0%
Pa
1.00 · 8.3%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0481
eV/atom
形成能
-1.4364
eV/atom
校正后总能量
-45.8595
eV
原始总能量
-45.8595
eV

电子结构

间接带隙
1.3098
eV
直接带隙
1.3228
eV
费米能级态密度
-0.0041
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_17_spg12

分解产物

LiPaBr6 LiBr

计算时间

2023-09-08 08:44:42.334861

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: agm005995949).

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 agm005995949
data_agm005995949
_cell_length_a     8.16445
_cell_length_b     8.16393
_cell_length_c     8.33672
_cell_angle_alpha  119.51142
_cell_angle_beta   89.99988
_cell_angle_gamma  120.00217
_cell_volume       395.78657
_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
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.27880 0.55760 0.83747 1.00000
  Br2 Br 0.72120 0.44240 0.16253 1.00000
  Br3 Br 0.23073 0.99663 0.76392 1.00000
  Br4 Br 0.76591 0.99663 0.76392 1.00000
  Br5 Br 0.76582 0.53164 0.76393 1.00000
  Br6 Br 0.23418 0.46836 0.23607 1.00000
  Br7 Br 0.23409 0.00337 0.23608 1.00000
  Br8 Br 0.76927 0.00337 0.23608 1.00000
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