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LiCoAs2Se

Alexandria ALEX

Alex-ID: agm001677367 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiCoAs2Se
Alex-ID
agm001677367
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
105.57
ų
Cell a
4.4122
Å
Cell b
4.4122
Å
Cell c
5.4228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCoAs2Se
As
2.00 · 40.0%
Co
1.00 · 20.0%
Se
1.00 · 20.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6474
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-21.6327
eV
Raw total energy
-21.6327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

CoAsSe CoAs3 Li2Se

Computed at

2020-01-30 16:52:03

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: agm001677367).

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 agm001677367
data_agm001677367
_cell_length_a     4.41221
_cell_length_b     4.41221
_cell_length_c     5.42283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.56938
_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
  As1 As 0.00000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
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