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La3P2Br

Alexandria ALEX

Alex-ID: agm005754349 · 空间群: Cmcm (#63)

基础信息

化学式
La3P2Br
Alex-ID
agm005754349
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
419.95
ų
晶胞参数 a
4.2600
Å
晶胞参数 b
8.5103
Å
晶胞参数 c
11.9644
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.49
°

组成

元素组成(原子分数)
组成信息
化学式
La3P2Br
La
6.00 · 50.0%
P
4.00 · 33.3%
Br
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.3701
eV/atom
形成能
-1.2543
eV/atom
校正后总能量
-69.6014
eV
原始总能量
-69.6014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
8.1508
总磁矩
1.8153
μB

其他信息

原型 ID

AB2C3_1467_spg63

分解产物

La3P2Br

计算时间

2023-08-24 08:09:49.677884

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: agm005754349).

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 agm005754349
data_agm005754349
_cell_length_a     4.26003
_cell_length_b     8.51029
_cell_length_c     11.96442
_cell_angle_alpha  89.99986
_cell_angle_beta   90.00000
_cell_angle_gamma  104.49450
_cell_volume       419.95347
_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
  La1 La 0.62042 0.24084 0.01857 1.00000
  La2 La 0.00573 0.01145 0.75000 1.00000
  La3 La 0.62042 0.24084 0.48143 1.00000
  La4 La 0.99427 0.98855 0.25000 1.00000
  La5 La 0.37958 0.75916 0.98143 1.00000
  La6 La 0.37958 0.75916 0.51857 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.61194 0.22387 0.25000 1.00000
  P4 P 0.38806 0.77613 0.75000 1.00000
  Br1 Br 0.34966 0.69933 0.25000 1.00000
  Br2 Br 0.65034 0.30067 0.75000 1.00000
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