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LaPrBr4

Alexandria ALEX

Alex-ID: agm005778877 · 空间群: P2/m (#10)

基础信息

化学式
LaPrBr4
Alex-ID
agm005778877
元素数
3
位点数
6
空间群
P2/m (#10)
晶系
monoclinic
体积
220.86
ų
晶胞参数 a
4.0855
Å
晶胞参数 b
7.0504
Å
晶胞参数 c
8.0123
Å
α 角
106.87
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaPrBr4
La
1.00 · 16.7%
Pr
1.00 · 16.7%
Br
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0605
eV/atom
形成能
-1.7028
eV/atom
校正后总能量
-26.6197
eV
原始总能量
-26.6197
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
3.6594
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_117_spg10

分解产物

PrBr2 La2Br5 Pr

计算时间

2023-07-27 07:04:40.161424

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: agm005778877).

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 agm005778877
data_agm005778877
_cell_length_a     4.08550
_cell_length_b     7.05038
_cell_length_c     8.01227
_cell_angle_alpha  106.86872
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.85813
_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 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.24579 0.74756 1.00000
  Br2 Br 0.00000 0.75421 0.25244 1.00000
  Br3 Br 0.50000 0.75073 0.74971 1.00000
  Br4 Br 0.50000 0.24927 0.25029 1.00000
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