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Li3Tb3ZrSe8

Alexandria ALEX

Alex-ID: agm004689175 · 空间群: R-3m (#166)

基础信息

化学式
Li3Tb3ZrSe8
Alex-ID
agm004689175
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
369.17
ų
晶胞参数 a
8.1008
Å
晶胞参数 b
8.0996
Å
晶胞参数 c
8.0078
Å
α 角
120.41
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li3Tb3ZrSe8
Li
3.00 · 20.0%
Tb
3.00 · 20.0%
Zr
1.00 · 6.7%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-1.6155
eV/atom
校正后总能量
-80.3446
eV
原始总能量
-80.3446
eV

电子结构

间接带隙
1.1342
eV
直接带隙
1.1342
eV
费米能级态密度
-0.0039
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

LiTbSe2 ZrSe2

计算时间

2022-07-02 20:09:36.237280

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: agm004689175).

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 agm004689175
data_agm004689175
_cell_length_a     8.10084
_cell_length_b     8.09964
_cell_length_c     8.00784
_cell_angle_alpha  120.41213
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00492
_cell_volume       369.17303
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24803 0.49606 0.24441 1.00000
  Se2 Se 0.75197 0.50394 0.75559 1.00000
  Se3 Se 0.75946 0.51893 0.25479 1.00000
  Se4 Se 0.24054 0.48107 0.74521 1.00000
  Se5 Se 0.75949 0.99502 0.25479 1.00000
  Se6 Se 0.24051 0.00498 0.74521 1.00000
  Se7 Se 0.23553 0.99502 0.25479 1.00000
  Se8 Se 0.76447 0.00498 0.74521 1.00000
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