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Th4AlFe2

Alexandria ALEX

Alex-ID: agm003460311 · 空间群: Cc (#9)

基础信息

化学式
Th4AlFe2
Alex-ID
agm003460311
元素数
3
位点数
14
空间群
Cc (#9)
晶系
monoclinic
体积
337.98
ų
晶胞参数 a
6.8544
Å
晶胞参数 b
6.7219
Å
晶胞参数 c
8.6432
Å
α 角
106.82
°
β 角
107.40
°
γ 角
104.55
°

组成

元素组成(原子分数)
组成信息
化学式
Th4AlFe2
Th
8.00 · 57.1%
Al
2.00 · 14.3%
Fe
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0917
eV/atom
形成能
-0.1204
eV/atom
校正后总能量
-102.4071
eV
原始总能量
-102.4071
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0408
eV
费米能级态密度
12.4947
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_905_spg9

分解产物

Th7Fe3 ThAlFe Th

计算时间

2022-02-16 02:22:46.068097

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: agm003460311).

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 agm003460311
data_agm003460311
_cell_length_a     6.85444
_cell_length_b     6.72194
_cell_length_c     8.64315
_cell_angle_alpha  106.82069
_cell_angle_beta   107.39636
_cell_angle_gamma  104.55151
_cell_volume       337.97610
_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 0.99536 0.21178 0.40058 1.00000
  Th2 Th 0.44115 0.50094 0.30461 1.00000
  Th3 Th 0.90331 0.67205 0.69564 1.00000
  Th4 Th 0.70652 0.12478 0.67739 1.00000
  Th5 Th 0.38555 0.94626 0.19522 1.00000
  Th6 Th 0.27876 0.19717 0.82133 1.00000
  Th7 Th 0.45819 0.72733 0.80523 1.00000
  Th8 Th 0.84405 0.56072 0.09877 1.00000
  Al1 Al 0.18887 0.81990 0.47396 1.00000
  Al2 Al 0.96555 0.09831 0.02574 1.00000
  Fe1 Fe 0.47934 0.34295 0.57735 1.00000
  Fe2 Fe 0.82009 0.86080 0.43924 1.00000
  Fe3 Fe 0.63056 0.17140 0.06070 1.00000
  Fe4 Fe 0.15268 0.51561 0.92426 1.00000
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