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Tl2GaMoO6

Alexandria ALEX

Alex-ID: agm004965733 · 空间群: R-3m (#166)

基础信息

化学式
Tl2GaMoO6
Alex-ID
agm004965733
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
275.38
ų
晶胞参数 a
5.8013
Å
晶胞参数 b
5.8013
Å
晶胞参数 c
10.0245
Å
α 角
73.18
°
β 角
73.18
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2GaMoO6
Tl
4.00 · 20.0%
Ga
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2591
eV/atom
形成能
-1.5517
eV/atom
校正后总能量
-127.7185
eV
原始总能量
-112.2290
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0653
eV
费米能级态密度
8.4546
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_796_spg166

分解产物

Tl4Mo5O17 Tl2MoO4 Tl2O3 Ga2O3

计算时间

2023-01-14 22:37:50.765702

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: agm004965733).

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 agm004965733
data_agm004965733
_cell_length_a     5.80129
_cell_length_b     5.80129
_cell_length_c     10.02448
_cell_angle_alpha  73.18057
_cell_angle_beta   73.18057
_cell_angle_gamma  60.00000
_cell_volume       275.38320
_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 0.87059 0.87059 0.38824 1.00000
  Tl2 Tl 0.12941 0.12941 0.61176 1.00000
  Tl3 Tl 0.72536 0.72536 0.82391 1.00000
  Tl4 Tl 0.27464 0.27464 0.17609 1.00000
  Ga1 Ga 0.59896 0.59896 0.20311 1.00000
  Ga2 Ga 0.40104 0.40104 0.79689 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  O1 O 0.84510 0.39181 0.37128 1.00000
  O2 O 0.39181 0.84510 0.37128 1.00000
  O3 O 0.39181 0.39181 0.37128 1.00000
  O4 O 0.15490 0.60819 0.62872 1.00000
  O5 O 0.60819 0.15490 0.62872 1.00000
  O6 O 0.60819 0.60819 0.62872 1.00000
  O7 O 0.72093 0.19885 0.88137 1.00000
  O8 O 0.19885 0.72093 0.88137 1.00000
  O9 O 0.19885 0.19885 0.88137 1.00000
  O10 O 0.27907 0.80115 0.11863 1.00000
  O11 O 0.80115 0.27907 0.11863 1.00000
  O12 O 0.80115 0.80115 0.11863 1.00000
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