导航

HEAS Data Platform · 材料科学计算数据库

TlCu3F8

Alexandria ALEX

Alex-ID: agm005997832 · 空间群: P-1 (#2)

基础信息

化学式
TlCu3F8
Alex-ID
agm005997832
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
185.85
ų
晶胞参数 a
5.2133
Å
晶胞参数 b
5.8182
Å
晶胞参数 c
7.1539
Å
α 角
113.32
°
β 角
91.26
°
γ 角
108.78
°

组成

元素组成(原子分数)
组成信息
化学式
TlCu3F8
Tl
1.00 · 8.3%
Cu
3.00 · 25.0%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1555
eV/atom
形成能
-1.7345
eV/atom
校正后总能量
-47.0244
eV
原始总能量
-47.0244
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
6.2964
总磁矩
2.0000
μB

其他信息

原型 ID

AB3C8_330_spg2

分解产物

TlF2 CuF2

计算时间

2023-09-08 04:06:43.015905

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: agm005997832).

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 agm005997832
data_agm005997832
_cell_length_a     5.21329
_cell_length_b     5.81825
_cell_length_c     7.15386
_cell_angle_alpha  113.32266
_cell_angle_beta   91.25547
_cell_angle_gamma  108.78212
_cell_volume       185.84553
_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 0.50000 1.00000
  Cu1 Cu 0.31908 0.67088 0.05119 1.00000
  Cu2 Cu 0.68092 0.32912 0.94881 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.34726 0.32914 0.81983 1.00000
  F2 F 0.74746 0.98058 0.77772 1.00000
  F3 F 0.00699 0.64296 0.87421 1.00000
  F4 F 0.65274 0.67086 0.18017 1.00000
  F5 F 0.25254 0.01942 0.22228 1.00000
  F6 F 0.99301 0.35704 0.12579 1.00000
  F7 F 0.20960 0.77975 0.52853 1.00000
  F8 F 0.79039 0.22024 0.47147 1.00000
获取直接链接