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TlNi5Se8

Alexandria ALEX

Alex-ID: agm006114956 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
TlNi5Se8
Alex-ID
agm006114956
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
269.17
ų
晶胞参数 a
3.6024
Å
晶胞参数 b
8.3719
Å
晶胞参数 c
9.4246
Å
α 角
104.97
°
β 角
101.02
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TlNi5Se8
Tl
1.00 · 7.1%
Ni
5.00 · 35.7%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0356
eV/atom
形成能
-0.2666
eV/atom
校正后总能量
-62.9427
eV
原始总能量
-62.9427
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
8.7889
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_116_spg12

分解产物

TlNi2Se3 NiSe2 Ni3Se4

计算时间

2023-08-11 05:41:55.711565

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: agm006114956).

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 agm006114956
data_agm006114956
_cell_length_a     3.60242
_cell_length_b     8.37191
_cell_length_c     9.42462
_cell_angle_alpha  104.96874
_cell_angle_beta   101.01800
_cell_angle_gamma  90.00000
_cell_volume       269.16622
_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 0.49953 0.49989 0.99906 1.00000
  Ni1 Ni 0.29676 0.67585 0.59352 1.00000
  Ni2 Ni 0.70333 0.32412 0.40666 1.00000
  Ni3 Ni 0.33897 0.00599 0.67794 1.00000
  Ni4 Ni 0.66106 0.99392 0.32212 1.00000
  Ni5 Ni 0.00007 0.00012 0.00015 1.00000
  Se1 Se 0.24065 0.15577 0.48129 1.00000
  Se2 Se 0.75937 0.84400 0.51875 1.00000
  Se3 Se 0.17314 0.48736 0.34629 1.00000
  Se4 Se 0.82696 0.51260 0.65393 1.00000
  Se5 Se 0.08974 0.84105 0.17947 1.00000
  Se6 Se 0.91030 0.15891 0.82060 1.00000
  Se7 Se 0.43059 0.83569 0.86119 1.00000
  Se8 Se 0.56952 0.16471 0.13904 1.00000
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