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Hf4Zr3As4

Alexandria ALEX

Alex-ID: agm003379059 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Hf4Zr3As4
Alex-ID
agm003379059
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
219.21
ų
晶胞参数 a
3.5407
Å
晶胞参数 b
8.1157
Å
晶胞参数 c
8.8202
Å
α 角
117.39
°
β 角
101.58
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf4Zr3As4
Hf
4.00 · 36.4%
Zr
3.00 · 27.3%
As
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0808
eV/atom
形成能
-0.8424
eV/atom
校正后总能量
-93.3230
eV
原始总能量
-93.3230
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
5.9440
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_3_spg71

分解产物

Zr3As2 Hf2As

计算时间

2022-02-10 09:51:20.241100

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: agm003379059).

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 agm003379059
data_agm003379059
_cell_length_a     3.54073
_cell_length_b     8.11575
_cell_length_c     8.82022
_cell_angle_alpha  117.39132
_cell_angle_beta   101.57889
_cell_angle_gamma  90.00000
_cell_volume       219.21351
_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 0.33226 0.14522 0.66452 1.00000
  Hf2 Hf 0.66774 0.48070 0.33548 1.00000
  Hf3 Hf 0.66774 0.85478 0.33548 1.00000
  Hf4 Hf 0.33226 0.51930 0.66452 1.00000
  Zr1 Zr 0.10355 0.10355 0.20709 1.00000
  Zr2 Zr 0.89645 0.89645 0.79291 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  As1 As 0.25705 0.75705 0.51410 1.00000
  As2 As 0.74295 0.24295 0.48590 1.00000
  As3 As 0.50000 0.79834 0.00000 1.00000
  As4 As 0.50000 0.20166 1.00000 1.00000
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