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Li2CeSe3

Alexandria ALEX

Alex-ID: agm005690676 · 空间群: C2/m (#12)

基础信息

化学式
Li2CeSe3
Alex-ID
agm005690676
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
277.45
ų
晶胞参数 a
7.0923
Å
晶胞参数 b
6.8019
Å
晶胞参数 c
7.0895
Å
α 角
79.92
°
β 角
59.99
°
γ 角
69.53
°

组成

元素组成(原子分数)
组成信息
化学式
Li2CeSe3
Li
4.00 · 33.3%
Ce
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0141
eV/atom
形成能
-1.4378
eV/atom
校正后总能量
-57.7203
eV
原始总能量
-57.7203
eV

电子结构

间接带隙
0.8848
eV
直接带隙
0.9185
eV
费米能级态密度
-0.2156
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

CeSe2 Li2Se

计算时间

2023-08-22 08:11:57.532801

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: agm005690676).

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 agm005690676
data_agm005690676
_cell_length_a     7.09231
_cell_length_b     6.80194
_cell_length_c     7.08951
_cell_angle_alpha  79.92480
_cell_angle_beta   59.98693
_cell_angle_gamma  69.52841
_cell_volume       277.44617
_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 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.83231 0.50000 0.33538 1.00000
  Li4 Li 0.16769 0.50000 0.66462 1.00000
  Ce1 Ce 0.33357 1.00000 0.33286 1.00000
  Ce2 Ce 0.66643 0.00000 0.66714 1.00000
  Se1 Se 0.57961 0.25156 0.33650 1.00000
  Se2 Se 0.74779 0.74382 1.00000 1.00000
  Se3 Se 0.42039 0.74844 0.66350 1.00000
  Se4 Se 0.08389 0.74844 0.33650 1.00000
  Se5 Se 0.91611 0.25156 0.66350 1.00000
  Se6 Se 0.25221 0.25618 0.00000 1.00000
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