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HfAsW

Alexandria ALEX

Alex-ID: agm002062008 · 空间群: P1 (#1)

基础信息

化学式
HfAsW
Alex-ID
agm002062008
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
107.66
ų
晶胞参数 a
3.2763
Å
晶胞参数 b
5.0849
Å
晶胞参数 c
6.6626
Å
α 角
81.80
°
β 角
85.36
°
γ 角
78.96
°

组成

元素组成(原子分数)
组成信息
化学式
HfAsW
As
2.00 · 33.3%
Hf
2.00 · 33.3%
W
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.5013
eV/atom
形成能
-0.1681
eV/atom
校正后总能量
-56.1210
eV
原始总能量
-56.1210
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1212
eV
费米能级态密度
3.3644
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_1585_spg2

分解产物

HfAs W

计算时间

2021-09-25 05:39:38

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: agm002062008).

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 agm002062008
data_agm002062008
_cell_length_a     3.27628
_cell_length_b     5.08489
_cell_length_c     6.66264
_cell_angle_alpha  81.79612
_cell_angle_beta   85.36129
_cell_angle_gamma  78.95763
_cell_volume       107.66278
_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
  As1 As 0.96155 0.17060 0.82266 1.00000
  As2 As 0.86848 0.66829 0.47171 1.00000
  Hf1 Hf 0.44831 0.90793 0.12960 1.00000
  Hf2 Hf 0.51326 0.20489 0.49301 1.00000
  W1 W 0.95340 0.41473 0.14480 1.00000
  W2 W 0.31725 0.61504 0.79744 1.00000
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