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Zr4FePt

Alexandria ALEX

Alex-ID: agm005877995 · 空间群: P4/mcc (#124)

Alexandria Database API

基础信息

化学式
Zr4FePt
Alex-ID
agm005877995
元素数
3
位点数
12
空间群
P4/mcc (#124)
晶系
tetragonal
体积
236.60
ų
晶胞参数 a
5.6255
Å
晶胞参数 b
6.4853
Å
晶胞参数 c
6.4853
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr4FePt
Zr
8.00 · 66.7%
Fe
2.00 · 16.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0071
eV/atom
形成能
-0.4450
eV/atom
校正后总能量
-102.8268
eV
原始总能量
-102.8268
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
17.3094
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4_150_spg124

分解产物

Zr3Fe Zr2Pt ZrFe2

计算时间

2023-07-28 06:17:24.309564

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: agm005877995).

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 agm005877995
data_agm005877995
_cell_length_a     5.62548
_cell_length_b     6.48527
_cell_length_c     6.48527
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.60045
_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 0.00000 0.18257 0.65725 1.00000
  Zr2 Zr 0.00000 0.81743 0.34275 1.00000
  Zr3 Zr 0.00000 0.34275 0.18257 1.00000
  Zr4 Zr 0.00000 0.65725 0.81743 1.00000
  Zr5 Zr 0.50000 0.81743 0.65725 1.00000
  Zr6 Zr 0.50000 0.18257 0.34275 1.00000
  Zr7 Zr 0.50000 0.65725 0.18257 1.00000
  Zr8 Zr 0.50000 0.34275 0.81743 1.00000
  Fe1 Fe 0.25000 0.50000 0.50000 1.00000
  Fe2 Fe 0.75000 0.50000 0.50000 1.00000
  Pt1 Pt 0.25000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.00000 0.00000 1.00000
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