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LaClO2

Alexandria ALEX

Alex-ID: agm005490211 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaClO2
Alex-ID
agm005490211
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
179.97
ų
Cell a
3.5800
Å
Cell b
7.2176
Å
Cell c
7.0088
Å
α angle
83.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaClO2
La
2.00 · 25.0%
Cl
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2961
eV/atom
Formation energy
-2.5208
eV/atom
Corrected total energy
-52.3615
eV
Raw total energy
-49.5523
eV

Electronic Structure

Indirect band gap
2.7929
eV
Direct band gap
3.2983
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7038_spg10

Decomposition

La(ClO4)3 LaO3 LaClO

Computed at

2023-03-20 10:39:25.105328

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: agm005490211).

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 agm005490211
data_agm005490211
_cell_length_a     3.57997
_cell_length_b     7.21765
_cell_length_c     7.00882
_cell_angle_alpha  83.59184
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.96924
_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 0.00000 0.12222 0.72804 1.00000
  La2 La 0.00000 0.87778 0.27196 1.00000
  Cl1 Cl 0.50000 0.41433 0.76032 1.00000
  Cl2 Cl 0.50000 0.58567 0.23968 1.00000
  O1 O 0.50000 0.95008 0.91244 1.00000
  O2 O 0.50000 0.04992 0.08756 1.00000
  O3 O 0.50000 0.10425 0.47806 1.00000
  O4 O 0.50000 0.89575 0.52194 1.00000
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