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K3SbH

Alexandria ALEX

Alex-ID: agm007407226 · 空间群: P2_1/c (#14)

基础信息

化学式
K3SbH
Alex-ID
agm007407226
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
682.90
ų
晶胞参数 a
6.0419
Å
晶胞参数 b
10.2865
Å
晶胞参数 c
11.4526
Å
α 角
73.62
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K3SbH
K
12.00 · 60.0%
Sb
4.00 · 20.0%
H
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0610
eV/atom
形成能
-0.3000
eV/atom
校正后总能量
-48.6748
eV
原始总能量
-48.6748
eV

电子结构

间接带隙
0.5942
eV
直接带隙
0.5942
eV
费米能级态密度
-0.3864
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1198_spg14

分解产物

K5Sb4 K3Sb KH

计算时间

2024-03-06 03:01:53.344856

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: agm007407226).

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 agm007407226
data_agm007407226
_cell_length_a     6.04192
_cell_length_b     10.28646
_cell_length_c     11.45256
_cell_angle_alpha  73.62361
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       682.89989
_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 0.88308 0.86739 0.43816 1.00000
  K2 K 0.11692 0.13261 0.56184 1.00000
  K3 K 0.38308 0.63261 0.56184 1.00000
  K4 K 0.61692 0.36739 0.43816 1.00000
  K5 K 0.46508 0.08067 0.28310 1.00000
  K6 K 0.53492 0.91933 0.71690 1.00000
  K7 K 0.96508 0.41933 0.71690 1.00000
  K8 K 0.03492 0.58067 0.28310 1.00000
  K9 K 0.98485 0.31257 0.06291 1.00000
  K10 K 0.01515 0.68743 0.93709 1.00000
  K11 K 0.48485 0.18743 0.93709 1.00000
  K12 K 0.51515 0.81257 0.06291 1.00000
  Sb1 Sb 0.00980 0.95548 0.13497 1.00000
  Sb2 Sb 0.99020 0.04452 0.86503 1.00000
  Sb3 Sb 0.50980 0.54452 0.86503 1.00000
  Sb4 Sb 0.49020 0.45548 0.13497 1.00000
  H1 H 0.70675 0.10043 0.49383 1.00000
  H2 H 0.29325 0.89957 0.50617 1.00000
  H3 H 0.20675 0.39957 0.50617 1.00000
  H4 H 0.79325 0.60043 0.49383 1.00000
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