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Tl2CoAgF5

Alexandria ALEX

Alex-ID: agm005152089 · 空间群: Cmcm (#63)

基础信息

化学式
Tl2CoAgF5
Alex-ID
agm005152089
元素数
4
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
299.90
ų
晶胞参数 a
3.4093
Å
晶胞参数 b
8.4010
Å
晶胞参数 c
10.6935
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.71
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2CoAgF5
Tl
4.00 · 22.2%
Co
2.00 · 11.1%
Ag
2.00 · 11.1%
F
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0756
eV/atom
形成能
-1.9006
eV/atom
校正后总能量
-77.8320
eV
原始总能量
-74.0840
eV

电子结构

间接带隙
1.8375
eV
直接带隙
1.8375
eV
费米能级态密度
0.0000
总磁矩
5.9610
μB

其他信息

原型 ID

ABC2D5_221_spg36

分解产物

Tl3F5 Ag2F Tl2Co3F8 Ag

计算时间

2023-01-20 13:26:36.907367

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: agm005152089).

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 agm005152089
data_agm005152089
_cell_length_a     3.40927
_cell_length_b     8.40101
_cell_length_c     10.69345
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.70709
_cell_volume       299.90341
_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 0.87510 0.75020 0.78910 1.00000
  Tl2 Tl 0.12490 0.24980 0.72730 1.00000
  Tl3 Tl 0.12490 0.24980 0.28910 1.00000
  Tl4 Tl 0.87510 0.75020 0.22730 1.00000
  Co1 Co 0.77871 0.55742 0.50823 1.00000
  Co2 Co 0.22129 0.44258 0.00823 1.00000
  Ag1 Ag 0.49441 0.98883 0.00803 1.00000
  Ag2 Ag 0.50559 0.01117 0.50803 1.00000
  F1 F 0.34605 0.69210 0.00825 1.00000
  F2 F 0.71936 0.43873 0.88658 1.00000
  F3 F 0.50001 0.00001 0.75828 1.00000
  F4 F 0.28062 0.56125 0.62990 1.00000
  F5 F 0.90276 0.80553 0.50831 1.00000
  F6 F 0.65395 0.30790 0.50825 1.00000
  F7 F 0.28064 0.56127 0.38658 1.00000
  F8 F 0.49999 0.99999 0.25828 1.00000
  F9 F 0.71938 0.43875 0.12990 1.00000
  F10 F 0.09724 0.19447 0.00831 1.00000
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