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ZrFeRe

Alexandria ALEX

Alex-ID: agm005268732 · 空间群: Amm2 (#38)

基础信息

化学式
ZrFeRe
Alex-ID
agm005268732
元素数
3
位点数
12
空间群
Amm2 (#38)
晶系
orthorhombic
体积
194.53
ų
晶胞参数 a
5.1770
Å
晶胞参数 b
5.1770
Å
晶胞参数 c
8.3974
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.19
°

组成

元素组成(原子分数)
组成信息
化学式
ZrFeRe
Zr
4.00 · 33.3%
Fe
4.00 · 33.3%
Re
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0354
eV/atom
形成能
-0.2842
eV/atom
校正后总能量
-121.2457
eV
原始总能量
-121.2457
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0139
eV
费米能级态密度
10.9289
总磁矩
7.3022
μB

其他信息

原型 ID

ABC_47_spg38

分解产物

ZrFe2 ZrRe2

计算时间

2023-04-21 14:12:13.736996

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: agm005268732).

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 agm005268732
data_agm005268732
_cell_length_a     5.17702
_cell_length_b     5.17702
_cell_length_c     8.39741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.19149
_cell_volume       194.53370
_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 0.33215 0.66785 0.18162 1.00000
  Zr2 Zr 0.66562 0.33438 0.30757 1.00000
  Zr3 Zr 0.66562 0.33438 0.69243 1.00000
  Zr4 Zr 0.33215 0.66785 0.81838 1.00000
  Fe1 Fe 0.00134 0.99866 0.24004 1.00000
  Fe2 Fe 0.00134 0.99866 0.75996 1.00000
  Fe3 Fe 0.83259 0.66234 0.00000 1.00000
  Fe4 Fe 0.33766 0.16741 0.00000 1.00000
  Re1 Re 0.83146 0.16854 0.00000 1.00000
  Re2 Re 0.16715 0.33523 0.50000 1.00000
  Re3 Re 0.66477 0.83285 0.50000 1.00000
  Re4 Re 0.16813 0.83187 0.50000 1.00000
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