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GaFe2AgTe4

Alexandria ALEX

Alex-ID: agm005497264 · 空间群: I-42m (#121)

基础信息

化学式
GaFe2AgTe4
Alex-ID
agm005497264
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
236.89
ų
晶胞参数 a
7.5300
Å
晶胞参数 b
7.5300
Å
晶胞参数 c
7.5300
Å
α 角
131.15
°
β 角
131.15
°
γ 角
71.58
°

组成

元素组成(原子分数)
组成信息
化学式
GaFe2AgTe4
Ga
1.00 · 12.5%
Fe
2.00 · 25.0%
Ag
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2173
eV/atom
形成能
0.0103
eV/atom
校正后总能量
-35.2902
eV
原始总能量
-35.2902
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0111
eV
费米能级态密度
11.1159
总磁矩
7.4525
μB

其他信息

原型 ID

ABC2D4_409_spg121

分解产物

GaAgTe2 FeTe2 Fe

计算时间

2023-03-18 20:57:10.416543

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: agm005497264).

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 agm005497264
data_agm005497264
_cell_length_a     7.52996
_cell_length_b     7.52996
_cell_length_c     7.52996
_cell_angle_alpha  131.14712
_cell_angle_beta   131.14712
_cell_angle_gamma  71.57945
_cell_volume       236.89282
_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
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.87675 0.39055 0.00000 1.00000
  Te2 Te 0.39055 0.87675 0.00000 1.00000
  Te3 Te 0.12325 0.12325 0.51381 1.00000
  Te4 Te 0.60945 0.60945 0.48619 1.00000
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