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NaTl5Se3

Alexandria ALEX

Alex-ID: agm005963837 · 空间群: C2/m (#12)

基础信息

化学式
NaTl5Se3
Alex-ID
agm005963837
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
663.39
ų
晶胞参数 a
7.8454
Å
晶胞参数 b
7.8454
Å
晶胞参数 c
12.9961
Å
α 角
114.20
°
β 角
114.20
°
γ 角
76.45
°

组成

元素组成(原子分数)
组成信息
化学式
NaTl5Se3
Na
2.00 · 11.1%
Tl
10.00 · 55.6%
Se
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1399
eV/atom
形成能
-0.3478
eV/atom
校正后总能量
-53.5043
eV
原始总能量
-53.5043
eV

电子结构

间接带隙
0.4469
eV
直接带隙
0.5263
eV
费米能级态密度
-0.0570
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_430_spg12

分解产物

NaTlSe Tl2Se

计算时间

2023-08-01 02:16:26.139942

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: agm005963837).

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 agm005963837
data_agm005963837
_cell_length_a     7.84537
_cell_length_b     7.84537
_cell_length_c     12.99607
_cell_angle_alpha  114.19851
_cell_angle_beta   114.19851
_cell_angle_gamma  76.44937
_cell_volume       663.39241
_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
  Na1 Na 0.75559 0.75559 0.73681 1.00000
  Na2 Na 0.24441 0.24441 0.26319 1.00000
  Tl1 Tl 0.41768 0.77922 0.37438 1.00000
  Tl2 Tl 0.32231 0.67769 0.00000 1.00000
  Tl3 Tl 0.82734 0.82734 0.08979 1.00000
  Tl4 Tl 0.82371 0.82371 0.35562 1.00000
  Tl5 Tl 0.17629 0.17629 0.64438 1.00000
  Tl6 Tl 0.17266 0.17266 0.91021 1.00000
  Tl7 Tl 0.77922 0.41768 0.37438 1.00000
  Tl8 Tl 0.67769 0.32231 1.00000 1.00000
  Tl9 Tl 0.58232 0.22078 0.62562 1.00000
  Tl10 Tl 0.22078 0.58232 0.62562 1.00000
  Se1 Se 0.58927 0.58927 0.84090 1.00000
  Se2 Se 0.07251 0.07251 0.37895 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.50000 1.00000
  Se5 Se 0.41073 0.41073 0.15910 1.00000
  Se6 Se 0.92749 0.92749 0.62105 1.00000
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