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TlFe2W

Alexandria ALEX

Alex-ID: agm002829287 · 空间群: I-42d (#122)

基础信息

化学式
TlFe2W
Alex-ID
agm002829287
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
134.03
ų
晶胞参数 a
6.9398
Å
晶胞参数 b
6.9398
Å
晶胞参数 c
5.6414
Å
α 角
52.04
°
β 角
52.04
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TlFe2W
Tl
2.00 · 25.0%
Fe
4.00 · 50.0%
W
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.0428
eV/atom
形成能
1.0216
eV/atom
校正后总能量
-56.3164
eV
原始总能量
-56.3164
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
10.2574
总磁矩
3.3159
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

Fe2W Tl

计算时间

2023-03-25 11:13:30.270198

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: agm002829287).

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 agm002829287
data_agm002829287
_cell_length_a     6.93979
_cell_length_b     6.93979
_cell_length_c     5.64136
_cell_angle_alpha  52.04214
_cell_angle_beta   52.04214
_cell_angle_gamma  90.00000
_cell_volume       134.02666
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.57835 0.12500 0.25000 1.00000
  Fe2 Fe 0.17165 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.42165 0.75000 1.00000
  Fe4 Fe 0.87500 0.82835 0.75000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  W2 W 0.25000 0.75000 0.50000 1.00000
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