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Th2Tl3NiSe6

Alexandria ALEX

Alex-ID: agm004635993 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th2Tl3NiSe6
Alex-ID
agm004635993
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
352.00
ų
晶胞参数 a
7.1695
Å
晶胞参数 b
7.1695
Å
晶胞参数 c
8.2557
Å
α 角
98.45
°
β 角
98.45
°
γ 角
119.82
°

组成

元素组成（原子分数）
组成信息
化学式
Th2Tl3NiSe6
Th
2.00 · 16.7%
Tl
3.00 · 25.0%
Ni
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1558
eV/atom
形成能
-0.9282
eV/atom
校正后总能量
-59.8098
eV
原始总能量
-59.8098
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
5.9321
总磁矩
0.9914
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

ThTl2Se3 Ni3Se2 ThSe2 Ni

计算时间

2022-06-28 05:57:55.372566

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: agm004635993).

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 agm004635993
data_agm004635993
_cell_length_a     7.16949
_cell_length_b     7.16949
_cell_length_c     8.25566
_cell_angle_alpha  98.45177
_cell_angle_beta   98.45177
_cell_angle_gamma  119.81846
_cell_volume       351.99719
_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 0.33393 0.66607 0.00000 1.00000
  Th2 Th 0.66607 0.33393 0.00000 1.00000
  Tl1 Tl 0.17249 0.82751 0.50000 1.00000
  Tl2 Tl 0.82751 0.17249 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93395 0.62035 0.80184 1.00000
  Se2 Se 0.74813 0.74813 0.20572 1.00000
  Se3 Se 0.06605 0.37965 0.19816 1.00000
  Se4 Se 0.62035 0.93395 0.80184 1.00000
  Se5 Se 0.25187 0.25187 0.79428 1.00000
  Se6 Se 0.37965 0.06605 0.19816 1.00000
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