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Th2FeCu

Alexandria ALEX

Alex-ID: agm005629902 · 空间群: P2_1/m (#11)

基础信息

化学式
Th2FeCu
Alex-ID
agm005629902
元素数
3
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
177.17
ų
晶胞参数 a
4.0604
Å
晶胞参数 b
5.9830
Å
晶胞参数 c
7.7628
Å
α 角
110.04
°
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
Th2FeCu
Th
4.00 · 50.0%
Fe
2.00 · 25.0%
Cu
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0312
eV/atom
形成能
-0.0945
eV/atom
校正后总能量
-55.6909
eV
原始总能量
-55.6909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0214
eV
费米能级态密度
6.6626
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_141_spg11

分解产物

Th2Fe7 Th7Fe3 ThCu2

计算时间

2023-07-12 01:14:16.973369

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: agm005629902).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005629902
data_agm005629902
_cell_length_a     4.06043
_cell_length_b     5.98298
_cell_length_c     7.76283
_cell_angle_alpha  110.03627
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.17220
_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
  Th1 Th 0.75000 0.22755 0.45070 1.00000
  Th2 Th 0.25000 0.77245 0.54930 1.00000
  Th3 Th 0.25000 0.77795 0.08258 1.00000
  Th4 Th 0.75000 0.22205 0.91742 1.00000
  Fe1 Fe 0.75000 0.70146 0.28690 1.00000
  Fe2 Fe 0.25000 0.29854 0.71310 1.00000
  Cu1 Cu 0.25000 0.35207 0.21132 1.00000
  Cu2 Cu 0.75000 0.64793 0.78868 1.00000
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