导航

HEAS Data Platform · 材料科学计算数据库

Ba8As3IrBr3

Alexandria ALEX

Alex-ID: agm043389154 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ba8As3IrBr3
Alex-ID
agm043389154
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
622.89
ų
晶胞参数 a
9.6784
Å
晶胞参数 b
9.6784
Å
晶胞参数 c
9.6784
Å
α 角
58.76
°
β 角
58.76
°
γ 角
58.76
°

组成

元素组成（原子分数）
组成信息
化学式
Ba8As3IrBr3
Ba
8.00 · 53.3%
As
3.00 · 20.0%
Ir
1.00 · 6.7%
Br
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.0391
eV/atom
形成能
-1.2808
eV/atom
校正后总能量
-62.4220
eV
原始总能量
-62.4220
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1367
eV
费米能级态密度
1.1317
总磁矩
0.9186
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Ba2AsBr Ba6Ir BaIr

计算时间

2024-11-14 01:38:02.123587

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: agm043389154).

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 agm043389154
data_agm043389154
_cell_length_a     9.67839
_cell_length_b     9.67839
_cell_length_c     9.67839
_cell_angle_alpha  58.75956
_cell_angle_beta   58.75956
_cell_angle_gamma  58.75956
_cell_volume       622.88903
_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
  Ba1 Ba 0.73974 0.73974 0.73974 1.00000
  Ba2 Ba 0.26026 0.26026 0.26026 1.00000
  Ba3 Ba 0.23121 0.74808 0.23121 1.00000
  Ba4 Ba 0.76879 0.25192 0.76879 1.00000
  Ba5 Ba 0.23121 0.23121 0.74808 1.00000
  Ba6 Ba 0.76879 0.76879 0.25192 1.00000
  Ba7 Ba 0.74808 0.23121 0.23121 1.00000
  Ba8 Ba 0.25192 0.76879 0.76879 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
获取直接链接