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RbPm3(GaO3)4

Alexandria ALEX

Alex-ID: agm004707752 · Space group: R32 (#155)

Basic Information

Formula
RbPm3(GaO3)4
Alex-ID
agm004707752
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
338.40
ų
Cell a
7.4502
Å
Cell b
7.4502
Å
Cell c
7.4502
Å
α angle
107.62
°
β angle
107.62
°
γ angle
107.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPm3(GaO3)4
Rb
1.00 · 5.0%
Pm
3.00 · 15.0%
Ga
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3032
eV/atom
Formation energy
-2.5061
eV/atom
Corrected total energy
-136.9579
eV
Raw total energy
-128.5304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7587
Total magnetisation
2.0878
μB

Additional Information

Prototype ID

AB3C4D12_99_spg155

Decomposition

Pm3GaO6 Pm3Ga5O12 RbGaO2 RbO4

Computed at

2022-07-03 15:29:54.928262

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: agm004707752).

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 agm004707752
data_agm004707752
_cell_length_a     7.45019
_cell_length_b     7.45019
_cell_length_c     7.45019
_cell_angle_alpha  107.61931
_cell_angle_beta   107.61931
_cell_angle_gamma  107.61931
_cell_volume       338.40097
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.54926 0.45074 0.00000 1.00000
  Pm2 Pm 0.45074 0.00000 0.54926 1.00000
  Pm3 Pm 0.00000 0.54926 0.45074 1.00000
  Ga1 Ga 0.94728 0.05272 0.50000 1.00000
  Ga2 Ga 0.05272 0.50000 0.94728 1.00000
  Ga3 Ga 0.50000 0.94728 0.05272 1.00000
  Ga4 Ga 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.35063 0.64937 1.00000
  O2 O 0.90320 0.50000 0.09680 1.00000
  O3 O 0.09680 0.90320 0.50000 1.00000
  O4 O 0.50000 0.09680 0.90320 1.00000
  O5 O 0.34975 0.92776 0.20231 1.00000
  O6 O 0.20231 0.34975 0.92776 1.00000
  O7 O 0.92776 0.20231 0.34975 1.00000
  O8 O 0.65025 0.79769 0.07224 1.00000
  O9 O 0.07224 0.65025 0.79769 1.00000
  O10 O 0.79769 0.07224 0.65025 1.00000
  O11 O 0.64937 0.50000 0.35063 1.00000
  O12 O 0.35063 0.64937 0.50000 1.00000
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