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Th4TlRe

Alexandria ALEX

Alex-ID: agm005809452 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Th4TlRe
Alex-ID
agm005809452
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
350.38
ų
晶胞参数 a
6.2298
Å
晶胞参数 b
8.0531
Å
晶胞参数 c
8.0531
Å
α 角
112.89
°
β 角
100.75
°
γ 角
100.75
°

组成

元素组成（原子分数）
组成信息
化学式
Th4TlRe
Th
8.00 · 66.7%
Tl
2.00 · 16.7%
Re
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0224
eV/atom
形成能
-0.0759
eV/atom
校正后总能量
-89.9191
eV
原始总能量
-89.9191
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
13.7916
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_180_spg2

分解产物

Th6Tl2Re Th5TlRe2 Th

计算时间

2023-07-31 04:28:57.930554

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: agm005809452).

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 agm005809452
data_agm005809452
_cell_length_a     6.22979
_cell_length_b     8.05314
_cell_length_c     8.05314
_cell_angle_alpha  112.88509
_cell_angle_beta   100.75161
_cell_angle_gamma  100.75162
_cell_volume       350.38175
_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
  Th1 Th 0.85808 0.63557 0.80638 1.00000
  Th2 Th 0.06374 0.93621 0.29365 1.00000
  Th3 Th 0.64192 0.19362 0.36443 1.00000
  Th4 Th 0.43626 0.70636 0.06380 1.00000
  Th5 Th 0.56374 0.29364 0.93620 1.00000
  Th6 Th 0.35808 0.80638 0.63557 1.00000
  Th7 Th 0.93626 0.06379 0.70635 1.00000
  Th8 Th 0.14192 0.36443 0.19362 1.00000
  Tl1 Tl 0.75000 0.61506 0.38493 1.00000
  Tl2 Tl 0.25000 0.38494 0.61507 1.00000
  Re1 Re 0.25000 0.00230 0.99770 1.00000
  Re2 Re 0.75000 0.99770 0.00230 1.00000
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