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Hf4GaAs

Alexandria ALEX

Alex-ID: agm003739366 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Hf4GaAs
Alex-ID
agm003739366
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
261.70
ų
晶胞参数 a
6.3622
Å
晶胞参数 b
6.5110
Å
晶胞参数 c
6.3268
Å
α 角
90.00
°
β 角
93.10
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf4GaAs
Hf
8.00 · 66.7%
Ga
2.00 · 16.7%
As
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.4520
eV/atom
形成能
-0.1698
eV/atom
校正后总能量
-97.0226
eV
原始总能量
-97.0226
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0532
eV
费米能级态密度
8.6201
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_116_spg14

分解产物

Hf4GaAs

计算时间

2022-04-18 12:23:49.055891

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: agm003739366).

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 agm003739366
data_agm003739366
_cell_length_a     6.36219
_cell_length_b     6.51097
_cell_length_c     6.32681
_cell_angle_alpha  90.00000
_cell_angle_beta   93.10172
_cell_angle_gamma  90.00000
_cell_volume       261.69832
_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
  Hf1 Hf 0.86989 0.64776 0.14009 1.00000
  Hf2 Hf 0.63011 0.14776 0.85991 1.00000
  Hf3 Hf 0.35034 0.35731 0.36056 1.00000
  Hf4 Hf 0.14966 0.85731 0.63944 1.00000
  Hf5 Hf 0.13011 0.35224 0.85991 1.00000
  Hf6 Hf 0.36989 0.85224 0.14009 1.00000
  Hf7 Hf 0.64966 0.64269 0.63944 1.00000
  Hf8 Hf 0.85034 0.14269 0.36056 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
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