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Cs3Er(GaO3)2

Alexandria ALEX

Alex-ID: agm004664232 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs3Er(GaO3)2
Alex-ID
agm004664232
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
260.82
ų
Cell a
6.2299
Å
Cell b
6.2299
Å
Cell c
7.7600
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Er(GaO3)2
Cs
3.00 · 25.0%
Er
1.00 · 8.3%
Ga
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-2.3388
eV/atom
Corrected total energy
-71.0052
eV
Raw total energy
-66.7915
eV

Electronic Structure

Indirect band gap
2.3353
eV
Direct band gap
2.3353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_185_spg164

Decomposition

CsGaO2 Cs3GaO3 Er2O3

Computed at

2022-06-28 10:30:48.030783

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: agm004664232).

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 agm004664232
data_agm004664232
_cell_length_a     6.22986
_cell_length_b     6.22986
_cell_length_c     7.75998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.82431
_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
  Cs1 Cs 0.33333 0.66667 0.76198 1.00000
  Cs2 Cs 0.66667 0.33333 0.23802 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.66667 0.33333 0.67494 1.00000
  Ga2 Ga 0.33333 0.66667 0.32506 1.00000
  O1 O 0.66574 0.83287 0.31961 1.00000
  O2 O 0.16713 0.33426 0.31961 1.00000
  O3 O 0.16713 0.83287 0.31961 1.00000
  O4 O 0.83287 0.66574 0.68039 1.00000
  O5 O 0.33426 0.16713 0.68039 1.00000
  O6 O 0.83287 0.16713 0.68039 1.00000
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