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KBa2H7

Alexandria ALEX

Alex-ID: agm006208982 · 空间群: P1 (#1)

基础信息

化学式
KBa2H7
Alex-ID
agm006208982
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
170.98
ų
晶胞参数 a
8.3103
Å
晶胞参数 b
7.1130
Å
晶胞参数 c
12.8518
Å
α 角
145.22
°
β 角
28.23
°
γ 角
150.75
°

组成

元素组成(原子分数)
组成信息
化学式
KBa2H7
H
7.00 · 70.0%
K
1.00 · 10.0%
Ba
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0324
eV/atom
形成能
-0.3929
eV/atom
校正后总能量
-31.5552
eV
原始总能量
-31.5552
eV

电子结构

间接带隙
2.9439
eV
直接带隙
3.1826
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_752_spg2

分解产物

KH7 BaH2 KH

计算时间

2024-02-01 10:48:13

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: agm006208982).

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 agm006208982
data_agm006208982
_cell_length_a     8.31034
_cell_length_b     7.11298
_cell_length_c     12.85176
_cell_angle_alpha  145.21883
_cell_angle_beta   28.22917
_cell_angle_gamma  150.74588
_cell_volume       170.98402
_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
  H1 H 0.75532 0.91407 0.34411 1.00000
  H2 H 0.01205 0.72235 0.69080 1.00000
  H3 H 0.78466 0.59190 0.77524 1.00000
  H4 H 0.15182 0.18101 0.99929 1.00000
  H5 H 0.54986 0.36693 0.55318 1.00000
  H6 H 0.29870 0.07196 0.32913 1.00000
  H7 H 0.72860 0.25842 0.87936 1.00000
  K1 K 0.11508 0.52358 0.99827 1.00000
  Ba1 Ba 0.50089 0.77871 0.62108 1.00000
  Ba2 Ba 0.33542 0.64846 0.27770 1.00000
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