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La5CoBr5

Alexandria ALEX

Alex-ID: agm006060331 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La5CoBr5
Alex-ID
agm006060331
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
337.75
ų
晶胞参数 a
6.1051
Å
晶胞参数 b
7.3381
Å
晶胞参数 c
8.8776
Å
α 角
108.98
°
β 角
90.00
°
γ 角
114.58
°

组成

元素组成（原子分数）
组成信息
化学式
La5CoBr5
La
5.00 · 45.5%
Co
1.00 · 9.1%
Br
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0302
eV/atom
形成能
-1.2809
eV/atom
校正后总能量
-54.2152
eV
原始总能量
-54.2152
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.1519
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C5_0_spg12

分解产物

La10Co2Br15 La3CoBr3 La

计算时间

2023-08-07 13:44:51.003355

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: agm006060331).

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 agm006060331
data_agm006060331
_cell_length_a     6.10509
_cell_length_b     7.33806
_cell_length_c     8.87764
_cell_angle_alpha  108.97923
_cell_angle_beta   90.00001
_cell_angle_gamma  114.58155
_cell_volume       337.74873
_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 0.82782 0.65564 0.14077 1.00000
  La2 La 0.86329 0.72657 0.72915 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.13671 0.27343 0.27085 1.00000
  La5 La 0.17218 0.34436 0.85923 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.67374 0.34749 0.35949 1.00000
  Br2 Br 0.64841 0.29683 0.79377 1.00000
  Br3 Br 0.00000 0.00000 0.50000 1.00000
  Br4 Br 0.35159 0.70317 0.20623 1.00000
  Br5 Br 0.32626 0.65251 0.64051 1.00000
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