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Rb2ErGaO4

Alexandria ALEX

Alex-ID: agm004764232 · Space group: Fddd (#70)

Basic Information

Formula
Rb2ErGaO4
Alex-ID
agm004764232
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
390.09
ų
Cell a
5.5086
Å
Cell b
6.9146
Å
Cell c
11.5001
Å
α angle
84.53
°
β angle
76.14
°
γ angle
66.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ErGaO4
Rb
4.00 · 25.0%
Er
2.00 · 12.5%
Ga
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3158
eV/atom
Formation energy
-2.2993
eV/atom
Corrected total energy
-95.5090
eV
Raw total energy
-89.8907
eV

Electronic Structure

Indirect band gap
2.3041
eV
Direct band gap
2.3082
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

RbErO2 RbGaO2

Computed at

2022-07-18 20:37:35.130626

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: agm004764232).

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 agm004764232
data_agm004764232
_cell_length_a     5.50857
_cell_length_b     6.91456
_cell_length_c     11.50012
_cell_angle_alpha  84.52562
_cell_angle_beta   76.14292
_cell_angle_gamma  66.52609
_cell_volume       390.08807
_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
  Rb1 Rb 0.18383 0.00000 0.63234 1.00000
  Rb2 Rb 0.81617 0.00000 0.36766 1.00000
  Rb3 Rb 0.56617 0.50000 0.86766 1.00000
  Rb4 Rb 0.93383 0.50000 0.13234 1.00000
  Er1 Er 0.75000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.25000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  O1 O 0.32476 0.82255 0.08353 1.00000
  O2 O 0.23084 0.17745 0.91647 1.00000
  O3 O 0.85269 0.82255 0.91647 1.00000
  O4 O 0.59171 0.17745 0.08353 1.00000
  O5 O 0.42524 0.67745 0.41647 1.00000
  O6 O 0.51916 0.32255 0.58353 1.00000
  O7 O 0.89731 0.67745 0.58353 1.00000
  O8 O 0.15829 0.32255 0.41647 1.00000
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