导航

HEAS Data Platform · 材料科学计算数据库

ZrMn4As

Alexandria ALEX

Alex-ID: agm005448906 · 空间群: F-43m (#216)

基础信息

化学式
ZrMn4As
Alex-ID
agm005448906
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
81.63
ų
晶胞参数 a
4.8691
Å
晶胞参数 b
4.8691
Å
晶胞参数 c
4.8691
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrMn4As
Zr
1.00 · 16.7%
Mn
4.00 · 66.7%
As
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.4068
eV/atom
形成能
0.0207
eV/atom
校正后总能量
-49.7516
eV
原始总能量
-49.7516
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.5929
总磁矩
4.3631
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

ZrMnAs Mn

计算时间

2023-03-21 13:29:32.899542

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: agm005448906).

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 agm005448906
data_agm005448906
_cell_length_a     4.86910
_cell_length_b     4.86910
_cell_length_c     4.86910
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       81.62635
_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
  Zr1 Zr 0.25000 0.25000 0.25000 1.00000
  Mn1 Mn 0.62635 0.62635 0.12094 1.00000
  Mn2 Mn 0.62635 0.12094 0.62635 1.00000
  Mn3 Mn 0.62635 0.62635 0.62635 1.00000
  Mn4 Mn 0.12094 0.62635 0.62635 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
获取直接链接