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Zr2MnAu

Alexandria ALEX

Alex-ID: agm002856502 · 空间群: I-42d (#122)

基础信息

化学式
Zr2MnAu
Alex-ID
agm002856502
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
166.13
ų
晶胞参数 a
4.0848
Å
晶胞参数 b
4.0848
Å
晶胞参数 c
10.3671
Å
α 角
78.64
°
β 角
78.64
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2MnAu
Mn
2.00 · 25.0%
Au
2.00 · 25.0%
Zr
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.7014
eV/atom
形成能
0.3440
eV/atom
校正后总能量
-56.3342
eV
原始总能量
-56.3342
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
11.0326
总磁矩
5.9873
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Zr2Au ZrMn2 ZrAu

计算时间

2016-12-12 01:46:19

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: agm002856502).

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 agm002856502
data_agm002856502
_cell_length_a     4.08479
_cell_length_b     4.08479
_cell_length_c     10.36713
_cell_angle_alpha  78.63801
_cell_angle_beta   78.63801
_cell_angle_gamma  90.00000
_cell_volume       166.13194
_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
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.62335 0.12500 0.25000 1.00000
  Zr2 Zr 0.12665 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.37665 0.75000 1.00000
  Zr4 Zr 0.87500 0.87335 0.75000 1.00000
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