导航

HEAS Data Platform · 材料科学计算数据库

La8CuOs3Br4

Alexandria ALEX

Alex-ID: agm004714864 · 空间群: R-3m (#166)

基础信息

化学式
La8CuOs3Br4
Alex-ID
agm004714864
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
486.23
ų
晶胞参数 a
8.4158
Å
晶胞参数 b
9.2996
Å
晶胞参数 c
8.4157
Å
α 角
116.92
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La8CuOs3Br4
La
8.00 · 50.0%
Cu
1.00 · 6.3%
Os
3.00 · 18.8%
Br
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0110
eV/atom
形成能
-0.8430
eV/atom
校正后总能量
-97.4481
eV
原始总能量
-97.4481
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
6.5573
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

La6CuOs2Br3 La2Os2Br La7Os3 La3OsBr3

计算时间

2023-02-03 13:28:53.178033

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: agm004714864).

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 agm004714864
data_agm004714864
_cell_length_a     8.41581
_cell_length_b     9.29965
_cell_length_c     8.41566
_cell_angle_alpha  116.92201
_cell_angle_beta   120.00057
_cell_angle_gamma  90.00000
_cell_volume       486.23089
_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 0.23942 0.69534 0.95629 1.00000
  La2 La 0.23926 0.69530 0.47851 1.00000
  La3 La 0.26673 0.30069 0.53345 1.00000
  La4 La 0.71687 0.69534 0.95629 1.00000
  La5 La 0.28313 0.30466 0.04371 1.00000
  La6 La 0.73327 0.69931 0.46655 1.00000
  La7 La 0.76074 0.30470 0.52149 1.00000
  La8 La 0.76058 0.30466 0.04371 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
获取直接链接