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LiCeCuSe3

Alexandria ALEX

Alex-ID: agm005033337 · Space group: P2_1/m (#11)

Basic Information

Formula
LiCeCuSe3
Alex-ID
agm005033337
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
263.59
ų
Cell a
3.9229
Å
Cell b
7.8973
Å
Cell c
8.7016
Å
α angle
102.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCeCuSe3
Li
2.00 · 16.7%
Ce
2.00 · 16.7%
Cu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1578
eV/atom
Corrected total energy
-58.8523
eV
Raw total energy
-58.8523
eV

Electronic Structure

Indirect band gap
0.1711
eV
Direct band gap
0.1971
eV
DOS at Fermi level
1.3735
Total magnetisation
0.2716
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Cu3Se2 CeSe2 Li2Se Cu

Computed at

2022-07-06 00:09:40.525766

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005033337).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005033337
data_agm005033337
_cell_length_a     3.92286
_cell_length_b     7.89727
_cell_length_c     8.70159
_cell_angle_alpha  102.09386
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.59146
_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 0.25000 0.65368 0.15229 1.00000
  Li2 Li 0.75000 0.34632 0.84771 1.00000
  Ce1 Ce 0.25000 0.18474 0.23490 1.00000
  Ce2 Ce 0.75000 0.81526 0.76510 1.00000
  Cu1 Cu 0.25000 0.08338 0.58410 1.00000
  Cu2 Cu 0.75000 0.91662 0.41590 1.00000
  Se1 Se 0.75000 0.90799 0.13474 1.00000
  Se2 Se 0.25000 0.09201 0.86526 1.00000
  Se3 Se 0.25000 0.75921 0.49098 1.00000
  Se4 Se 0.75000 0.24079 0.50902 1.00000
  Se5 Se 0.75000 0.41680 0.16133 1.00000
  Se6 Se 0.25000 0.58320 0.83867 1.00000
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