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Tl(FeAs3)4

Alexandria ALEX

Alex-ID: agm006012017 · 空间群: Im-3 (#204)

基础信息

化学式
Tl(FeAs3)4
Alex-ID
agm006012017
元素数
3
位点数
17
空间群
Im-3 (#204)
晶系
cubic
体积
297.88
ų
晶胞参数 a
7.2871
Å
晶胞参数 b
7.2871
Å
晶胞参数 c
7.2871
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Tl(FeAs3)4
Tl
1.00 · 5.9%
Fe
4.00 · 23.5%
As
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.0500
eV/atom
形成能
-0.1378
eV/atom
校正后总能量
-94.3537
eV
原始总能量
-94.3537
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
13.5997
总磁矩
2.9341
μB

其他信息

原型 ID

AB4C12_14_spg204

分解产物

FeAs2 As TlAs

计算时间

2023-08-07 15:56:29.282142

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: agm006012017).

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 agm006012017
data_agm006012017
_cell_length_a     7.28713
_cell_length_b     7.28713
_cell_length_c     7.28713
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47123
_cell_volume       297.88465
_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
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  As1 As 0.84553 0.34497 0.19051 1.00000
  As2 As 0.34497 0.49944 0.15447 1.00000
  As3 As 0.80949 0.15447 0.65503 1.00000
  As4 As 0.34497 0.19051 0.84553 1.00000
  As5 As 0.19051 0.84553 0.34497 1.00000
  As6 As 0.65503 0.50056 0.84553 1.00000
  As7 As 0.49944 0.15447 0.34497 1.00000
  As8 As 0.50056 0.84553 0.65503 1.00000
  As9 As 0.65503 0.80949 0.15447 1.00000
  As10 As 0.84553 0.65503 0.50056 1.00000
  As11 As 0.15447 0.34497 0.49944 1.00000
  As12 As 0.15447 0.65503 0.80949 1.00000
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