Navigation

HEAS Data Platform · Materials Science Database

La2GaOs2

Alexandria ALEX

Alex-ID: agm003407014 · Space group: C2/c (#15)

Basic Information

Formula
La2GaOs2
Alex-ID
agm003407014
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.49
ų
Cell a
5.8290
Å
Cell b
5.7408
Å
Cell c
8.1658
Å
α angle
102.81
°
β angle
90.00
°
γ angle
120.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2GaOs2
La
4.00 · 40.0%
Ga
2.00 · 20.0%
Os
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.2655
eV/atom
Corrected total energy
-73.3423
eV
Raw total energy
-73.3423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
10.0820
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

LaGa La7Os3 Os

Computed at

2022-02-10 13:12:17.094711

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: agm003407014).

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 agm003407014
data_agm003407014
_cell_length_a     5.82897
_cell_length_b     5.74077
_cell_length_c     8.16580
_cell_angle_alpha  102.80649
_cell_angle_beta   90.00000
_cell_angle_gamma  120.50955
_cell_volume       227.49203
_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 0.49683 0.29201 0.14540 1.00000
  La2 La 0.20482 0.70799 0.35460 1.00000
  La3 La 0.50317 0.70799 0.85460 1.00000
  La4 La 0.79518 0.29201 0.64540 1.00000
  Ga1 Ga 0.89189 0.00000 0.25000 1.00000
  Ga2 Ga 0.10811 1.00000 0.75000 1.00000
  Os1 Os 0.70565 0.71784 0.48561 1.00000
  Os2 Os 0.98780 0.28216 0.01439 1.00000
  Os3 Os 0.29435 0.28216 0.51439 1.00000
  Os4 Os 0.01220 0.71784 0.98561 1.00000
Get direct link