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KBaNdBr6

Alexandria ALEX

Alex-ID: agm067782818 · 空间群: P312 (#149)

Alexandria Database API

基础信息

化学式
KBaNdBr6
Alex-ID
agm067782818
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
392.13
ų
晶胞参数 a
8.0555
Å
晶胞参数 b
8.0555
Å
晶胞参数 c
6.9777
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
KBaNdBr6
K
1.00 · 11.1%
Ba
1.00 · 11.1%
Nd
1.00 · 11.1%
Br
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0302
eV/atom
形成能
-1.9516
eV/atom
校正后总能量
-35.3985
eV
原始总能量
-35.3985
eV

电子结构

间接带隙
4.2669
eV
直接带隙
4.3057
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

KNd2Br7 K2NdBr5 BaBr2

计算时间

2024-12-05 09:14:37

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: agm067782818).

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 agm067782818
data_agm067782818
_cell_length_a     8.05554
_cell_length_b     8.05554
_cell_length_c     6.97766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       392.12927
_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 0.66667 0.33333 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33333 0.66667 0.50000 1.00000
  Br1 Br 0.04014 0.67601 0.26256 1.00000
  Br2 Br 0.04014 0.36413 0.73744 1.00000
  Br3 Br 0.63587 0.67601 0.73744 1.00000
  Br4 Br 0.32399 0.95986 0.73744 1.00000
  Br5 Br 0.63587 0.95986 0.26256 1.00000
  Br6 Br 0.32399 0.36413 0.26256 1.00000
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