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RbSm2GaO5

Alexandria ALEX

Alex-ID: agm005145300 · Space group: I4/mcm (#140)

Basic Information

Formula
RbSm2GaO5
Alex-ID
agm005145300
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
263.34
ų
Cell a
6.7916
Å
Cell b
6.7916
Å
Cell c
7.4604
Å
α angle
117.08
°
β angle
117.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSm2GaO5
Rb
2.00 · 11.1%
Sm
4.00 · 22.2%
Ga
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-2.9992
eV/atom
Corrected total energy
-130.4561
eV
Raw total energy
-123.4332
eV

Electronic Structure

Indirect band gap
3.0850
eV
Direct band gap
3.1781
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

RbGaO2 Sm2O3

Computed at

2023-01-17 11:40:49.784461

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: agm005145300).

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 agm005145300
data_agm005145300
_cell_length_a     6.79155
_cell_length_b     6.79155
_cell_length_c     7.46038
_cell_angle_alpha  117.07619
_cell_angle_beta   117.07619
_cell_angle_gamma  90.00000
_cell_volume       263.33641
_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 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.18091 0.31909 0.00000 1.00000
  Sm2 Sm 0.68091 0.18091 0.00000 1.00000
  Sm3 Sm 0.31909 0.81909 1.00000 1.00000
  Sm4 Sm 0.81909 0.68091 0.00000 1.00000
  Ga1 Ga 0.25000 0.75000 0.50000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99584 0.49584 0.26191 1.00000
  O2 O 0.73393 0.23393 0.73809 1.00000
  O3 O 0.00416 0.50416 0.73809 1.00000
  O4 O 0.23393 0.00416 0.73809 1.00000
  O5 O 0.50416 0.73393 0.73809 1.00000
  O6 O 0.76607 0.99584 0.26191 1.00000
  O7 O 0.49584 0.26607 0.26191 1.00000
  O8 O 0.26607 0.76607 0.26191 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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