Navigation

HEAS Data Platform · Materials Science Database

LaSeO2

Alexandria ALEX

Alex-ID: agm002869749 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
LaSeO2
Alex-ID
agm002869749
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
144.90
ų
Cell a
4.5080
Å
Cell b
4.5080
Å
Cell c
7.8104
Å
α angle
73.23
°
β angle
73.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSeO2
O
4.00 · 50.0%
Se
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8396
eV/atom
Formation energy
-1.8711
eV/atom
Corrected total energy
-51.6376
eV
Raw total energy
-48.8285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

La4Se3O4 La2(SeO3)3 Se

Computed at

2015-04-01 13:23:05

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: agm002869749).

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 agm002869749
data_agm002869749
_cell_length_a     4.50803
_cell_length_b     4.50803
_cell_length_c     7.81039
_cell_angle_alpha  73.22633
_cell_angle_beta   73.22633
_cell_angle_gamma  90.00000
_cell_volume       144.90391
_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
  O1 O 0.61428 0.12500 0.25000 1.00000
  O2 O 0.13572 0.62500 0.25000 1.00000
  O3 O 0.37500 0.38572 0.75000 1.00000
  O4 O 0.87500 0.86428 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
Get direct link