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BaAcSbI

Alexandria ALEX

Alex-ID: agm005201289 · 空间群: R-3m (#166)

基础信息

化学式
BaAcSbI
Alex-ID
agm005201289
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
363.63
ų
晶胞参数 a
5.5302
Å
晶胞参数 b
5.5302
Å
晶胞参数 c
14.0953
Å
α 角
78.69
°
β 角
78.69
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaAcSbI
Ba
2.00 · 25.0%
Ac
2.00 · 25.0%
Sb
2.00 · 25.0%
I
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1750
eV/atom
形成能
-1.1516
eV/atom
校正后总能量
-32.6201
eV
原始总能量
-32.6201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
4.4526
总磁矩
1.3240
μB

其他信息

原型 ID

ABCD_1526_spg166

分解产物

AcSb Ba3SbI3 Ac

计算时间

2022-07-10 17:34:42.032019

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: agm005201289).

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 agm005201289
data_agm005201289
_cell_length_a     5.53023
_cell_length_b     5.53023
_cell_length_c     14.09534
_cell_angle_alpha  78.68678
_cell_angle_beta   78.68678
_cell_angle_gamma  60.00000
_cell_volume       363.62586
_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 0.60175 0.60175 0.19476 1.00000
  Ba2 Ba 0.39825 0.39825 0.80524 1.00000
  Ac1 Ac 0.80309 0.80309 0.59074 1.00000
  Ac2 Ac 0.19691 0.19691 0.40926 1.00000
  Sb1 Sb 0.11253 0.11253 0.66242 1.00000
  Sb2 Sb 0.88747 0.88747 0.33758 1.00000
  I1 I 0.69863 0.69863 0.90411 1.00000
  I2 I 0.30137 0.30137 0.09589 1.00000
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