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LiTl3Ga2F9

Alexandria ALEX

Alex-ID: agm004676830 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
LiTl3Ga2F9
Alex-ID
agm004676830
元素数
4
位点数
15
空间群
P-3m1 (#164)
晶系
trigonal
体积
226.98
ų
晶胞参数 a
5.9846
Å
晶胞参数 b
5.9846
Å
晶胞参数 c
7.3180
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiTl3Ga2F9
Li
1.00 · 6.7%
Tl
3.00 · 20.0%
Ga
2.00 · 13.3%
F
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.1257
eV/atom
形成能
-2.4750
eV/atom
校正后总能量
-64.9816
eV
原始总能量
-64.9816
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
3.1728
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D9_0_spg164

分解产物

Li2TlGaF6 Tl2GaF5 Tl3GaF6 Ga

计算时间

2022-07-01 05:06:38.598168

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: agm004676830).

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 agm004676830
data_agm004676830
_cell_length_a     5.98462
_cell_length_b     5.98462
_cell_length_c     7.31801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       226.98442
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.65577 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.66667 0.33333 0.34423 1.00000
  Ga1 Ga 0.33333 0.66667 0.17049 1.00000
  Ga2 Ga 0.66667 0.33333 0.82951 1.00000
  F1 F 0.82479 0.17521 0.67731 1.00000
  F2 F 0.82479 0.64958 0.67731 1.00000
  F3 F 0.35042 0.17521 0.67731 1.00000
  F4 F 0.64958 0.82479 0.32269 1.00000
  F5 F 0.17521 0.35042 0.32269 1.00000
  F6 F 0.17521 0.82479 0.32269 1.00000
  F7 F 0.50000 0.00000 0.00000 1.00000
  F8 F 0.00000 0.50000 0.00000 1.00000
  F9 F 0.50000 0.50000 0.00000 1.00000
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