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La3Ge2Br

Alexandria ALEX

Alex-ID: agm005641079 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
La3Ge2Br
Alex-ID
agm005641079
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
355.27
ų
晶胞参数 a
4.6391
Å
晶胞参数 b
8.0053
Å
晶胞参数 c
9.9950
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.84
°

组成

元素组成（原子分数）
组成信息
化学式
La3Ge2Br
La
6.00 · 50.0%
Ge
4.00 · 33.3%
Br
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.3717
eV/atom
形成能
-0.7520
eV/atom
校正后总能量
-60.4039
eV
原始总能量
-60.4039
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
9.3866
总磁矩
-2.7501
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

La4Ge3 La2GeBr2

计算时间

2023-08-18 03:52:08.466518

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: agm005641079).

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 agm005641079
data_agm005641079
_cell_length_a     4.63914
_cell_length_b     8.00529
_cell_length_c     9.99498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.84328
_cell_volume       355.26633
_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 0.62822 0.25644 0.04518 1.00000
  La2 La 0.12662 0.25324 0.75000 1.00000
  La3 La 0.62822 0.25644 0.45482 1.00000
  La4 La 0.87338 0.74676 0.25000 1.00000
  La5 La 0.37178 0.74356 0.95482 1.00000
  La6 La 0.37178 0.74356 0.54518 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.48893 0.97786 0.25000 1.00000
  Ge4 Ge 0.51107 0.02214 0.75000 1.00000
  Br1 Br 0.22229 0.44457 0.25000 1.00000
  Br2 Br 0.77771 0.55543 0.75000 1.00000
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