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K4Ba2HfAs4

Alexandria ALEX

Alex-ID: agm020098336 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
K4Ba2HfAs4
Alex-ID
agm020098336
元素数
4
位点数
22
空间群
Cc (#9)
晶系
monoclinic
体积
795.46
ų
晶胞参数 a
10.6058
Å
晶胞参数 b
10.6058
Å
晶胞参数 c
8.1710
Å
α 角
88.94
°
β 角
88.94
°
γ 角
119.99
°

组成

元素组成（原子分数）
组成信息
化学式
K4Ba2HfAs4
K
8.00 · 36.4%
Ba
4.00 · 18.2%
Hf
2.00 · 9.1%
As
8.00 · 36.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8083
eV/atom
校正后总能量
-91.3951
eV
原始总能量
-91.3951
eV

电子结构

间接带隙
1.1578
eV
直接带隙
1.1578
eV
费米能级态密度
-0.0081
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D4_82_spg1

分解产物

K4Ba2HfAs4

计算时间

2024-09-04 14:06:45.965728

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: agm020098336).

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 agm020098336
data_agm020098336
_cell_length_a     10.60583
_cell_length_b     10.60583
_cell_length_c     8.17096
_cell_angle_alpha  88.93558
_cell_angle_beta   88.93558
_cell_angle_gamma  119.99468
_cell_volume       795.45707
_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 0.05912 0.52764 0.60918 1.00000
  K2 K 0.52764 0.05912 0.10918 1.00000
  K3 K 0.27614 0.13361 0.80866 1.00000
  K4 K 0.87196 0.72932 0.76052 1.00000
  K5 K 0.86184 0.14432 0.78560 1.00000
  K6 K 0.72932 0.87196 0.26052 1.00000
  K7 K 0.13361 0.27614 0.30866 1.00000
  K8 K 0.14432 0.86184 0.28560 1.00000
  Ba1 Ba 0.46599 0.93599 0.60128 1.00000
  Ba2 Ba 0.46541 0.52478 0.61135 1.00000
  Ba3 Ba 0.93599 0.46599 0.10128 1.00000
  Ba4 Ba 0.52478 0.46541 0.11135 1.00000
  Hf1 Hf 0.66805 0.33577 0.50330 1.00000
  Hf2 Hf 0.33577 0.66805 0.00330 1.00000
  As1 As 0.66845 0.34810 0.82435 1.00000
  As2 As 0.34810 0.66845 0.32435 1.00000
  As3 As 0.60095 0.79436 0.87593 1.00000
  As4 As 0.20103 0.39512 0.91297 1.00000
  As5 As 0.19688 0.79610 0.89735 1.00000
  As6 As 0.39512 0.20103 0.41297 1.00000
  As7 As 0.79436 0.60095 0.37593 1.00000
  As8 As 0.79610 0.19688 0.39735 1.00000
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