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Zr5As4

Alexandria ALEX

Alex-ID: agm002136181 · 空间群: I4/m (#87)

基础信息

化学式
Zr5As4
Alex-ID
agm002136181
元素数
2
位点数
9
空间群
I4/m (#87)
晶系
tetragonal
体积
213.86
ų
晶胞参数 a
3.7096
Å
晶胞参数 b
7.8169
Å
晶胞参数 c
7.8153
Å
α 角
86.80
°
β 角
76.27
°
γ 角
76.27
°

组成

元素组成(原子分数)
组成信息
化学式
Zr5As4
As
4.00 · 44.4%
Zr
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1927
eV/atom
形成能
-0.9051
eV/atom
校正后总能量
-69.4845
eV
原始总能量
-69.4845
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
5.5851
总磁矩
0.0000
μB

其他信息

原型 ID

A4B5_8_spg87

分解产物

Zr3As2 ZrAs

计算时间

2018-06-01 15:29:17

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: agm002136181).

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 agm002136181
data_agm002136181
_cell_length_a     3.70959
_cell_length_b     7.81691
_cell_length_c     7.81527
_cell_angle_alpha  86.79600
_cell_angle_beta   76.27101
_cell_angle_gamma  76.27395
_cell_volume       213.86131
_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 0.92458 0.32527 0.82556 1.00000
  As2 As 0.25003 0.82537 0.67457 1.00000
  As3 As 0.74997 0.17463 0.32543 1.00000
  As4 As 0.07542 0.67473 0.17444 1.00000
  Zr1 Zr 0.71222 0.67419 0.90136 1.00000
  Zr2 Zr 0.38637 0.90162 0.32564 1.00000
  Zr3 Zr 0.61363 0.09838 0.67436 1.00000
  Zr4 Zr 0.28778 0.32581 0.09864 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
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