Navigation

HEAS Data Platform · Materials Science Database

LiEr2GaO5

Alexandria ALEX

Alex-ID: agm005145309 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiEr2GaO5
Alex-ID
agm005145309
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
229.61
ų
Cell a
5.6536
Å
Cell b
6.3728
Å
Cell c
6.3728
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr2GaO5
Li
2.00 · 11.1%
Er
4.00 · 22.2%
Ga
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3435
eV/atom
Formation energy
-2.9699
eV/atom
Corrected total energy
-131.1781
eV
Raw total energy
-124.1552
eV

Electronic Structure

Indirect band gap
2.1716
eV
Direct band gap
2.1716
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

LiGaO2 Er2O3

Computed at

2023-01-09 14:39:20.336554

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: agm005145309).

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 agm005145309
data_agm005145309
_cell_length_a     5.65361
_cell_length_b     6.37284
_cell_length_c     6.37284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.61041
_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
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.67751 0.17751 1.00000
  Er2 Er 0.50000 0.17751 0.32249 1.00000
  Er3 Er 0.50000 0.82249 0.67751 1.00000
  Er4 Er 0.50000 0.32249 0.82249 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24380 0.14056 0.64056 1.00000
  O4 O 0.24380 0.85944 0.35944 1.00000
  O5 O 0.24380 0.35944 0.14056 1.00000
  O6 O 0.24380 0.64056 0.85944 1.00000
  O7 O 0.75620 0.14056 0.64056 1.00000
  O8 O 0.75620 0.64056 0.85944 1.00000
  O9 O 0.75620 0.85944 0.35944 1.00000
  O10 O 0.75620 0.35944 0.14056 1.00000
Get direct link