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LaO

Alexandria ALEX

Alex-ID: agm004460232 · Space group: I-43m (#217)

Basic Information

Formula
LaO
Alex-ID
agm004460232
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
418.59
ų
Cell a
7.4805
Å
Cell b
7.4805
Å
Cell c
7.4805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaO
La
8.00 · 50.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-3.1548
eV/atom
Corrected total energy
-129.5616
eV
Raw total energy
-123.9433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7043
Total magnetisation
0.0893
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

La2O3 La

Computed at

2022-05-30 10:46:32.519248

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: agm004460232).

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 agm004460232
data_agm004460232
_cell_length_a     7.48051
_cell_length_b     7.48051
_cell_length_c     7.48051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.59486
_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 0.32363 0.32363 0.32363 1.00000
  La2 La 0.32363 0.67637 0.67637 1.00000
  La3 La 0.67637 0.32363 0.67637 1.00000
  La4 La 0.67637 0.67637 0.32363 1.00000
  La5 La 0.82363 0.82363 0.82363 1.00000
  La6 La 0.82363 0.17637 0.17637 1.00000
  La7 La 0.17637 0.82363 0.17637 1.00000
  La8 La 0.17637 0.17637 0.82363 1.00000
  O1 O 0.14284 0.14284 0.14284 1.00000
  O2 O 0.14284 0.85716 0.85716 1.00000
  O3 O 0.85716 0.14284 0.85716 1.00000
  O4 O 0.85716 0.85716 0.14284 1.00000
  O5 O 0.64284 0.64284 0.64284 1.00000
  O6 O 0.64284 0.35716 0.35716 1.00000
  O7 O 0.35716 0.64284 0.35716 1.00000
  O8 O 0.35716 0.35716 0.64284 1.00000
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