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La2Co2Se2O3

Alexandria ALEX

Alex-ID: agm005503366 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Co2Se2O3
Alex-ID
agm005503366
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.13
ų
Cell a
9.7201
Å
Cell b
9.7201
Å
Cell c
9.7201
Å
α angle
155.63
°
β angle
155.63
°
γ angle
34.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Co2Se2O3
La
2.00 · 22.2%
Co
2.00 · 22.2%
Se
2.00 · 22.2%
O
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-2.1680
eV/atom
Corrected total energy
-65.4707
eV
Raw total energy
-59.6158
eV

Electronic Structure

Indirect band gap
0.0175
eV
Direct band gap
0.3014
eV
DOS at Fermi level
0.4411
Total magnetisation
6.0146
μB

Additional Information

Prototype ID

A2B2C2D3_1_spg139

Decomposition

Co9Se8 CoSe2 La2O3

Computed at

2023-03-19 14:18:14.608102

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: agm005503366).

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 agm005503366
data_agm005503366
_cell_length_a     9.72011
_cell_length_b     9.72011
_cell_length_c     9.72011
_cell_angle_alpha  155.63491
_cell_angle_beta   155.63491
_cell_angle_gamma  34.72754
_cell_volume       156.13252
_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
  La1 La 0.31584 0.31584 0.00000 1.00000
  La2 La 0.68416 0.68416 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.90442 0.90442 0.00000 1.00000
  Se2 Se 0.09558 0.09558 0.00000 1.00000
  O1 O 0.75000 0.25000 0.50000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.00000 1.00000
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