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KBaAlCl6

Alexandria ALEX

Alex-ID: agm005100439 · 空间群: P312 (#149)

基础信息

化学式
KBaAlCl6
Alex-ID
agm005100439
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
279.83
ų
晶胞参数 a
7.1770
Å
晶胞参数 b
7.1771
Å
晶胞参数 c
6.2730
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
KBaAlCl6
K
1.00 · 11.1%
Ba
1.00 · 11.1%
Al
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1342
eV/atom
形成能
-2.2911
eV/atom
校正后总能量
-34.9134
eV
原始总能量
-34.9134
eV

电子结构

间接带隙
4.4127
eV
直接带隙
4.4224
eV
费米能级态密度
0.0000
总磁矩
-0.0002
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

KAlCl4 BaCl2

计算时间

2022-08-10 16:13:33.258193

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: agm005100439).

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 agm005100439
data_agm005100439
_cell_length_a     7.17698
_cell_length_b     7.17708
_cell_length_c     6.27301
_cell_angle_alpha  90.00184
_cell_angle_beta   90.00125
_cell_angle_gamma  59.99875
_cell_volume       279.82754
_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
  K1 K 0.66663 0.66667 0.50001 1.00000
  Ba1 Ba 0.99998 0.00000 0.00000 1.00000
  Al1 Al 0.33330 0.33334 0.49998 1.00000
  Cl1 Cl 0.07063 0.32340 0.27997 1.00000
  Cl2 Cl 0.32335 0.07068 0.72000 1.00000
  Cl3 Cl 0.60593 0.32339 0.72000 1.00000
  Cl4 Cl 0.07064 0.60598 0.71998 1.00000
  Cl5 Cl 0.32338 0.60594 0.27997 1.00000
  Cl6 Cl 0.60593 0.07065 0.27999 1.00000
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