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Rb4Sm3TmO8

Alexandria ALEX

Alex-ID: agm004713232 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4Sm3TmO8
Alex-ID
agm004713232
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
291.19
ų
Cell a
7.1473
Å
Cell b
7.7692
Å
Cell c
7.1472
Å
α angle
117.39
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Sm3TmO8
Rb
4.00 · 25.0%
Sm
3.00 · 18.8%
Tm
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.9843
eV/atom
Corrected total energy
-109.9261
eV
Raw total energy
-104.3078
eV

Electronic Structure

Indirect band gap
3.4625
eV
Direct band gap
3.4625
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

RbTmO2 RbSmO2

Computed at

2023-02-05 02:11:39.775954

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: agm004713232).

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 agm004713232
data_agm004713232
_cell_length_a     7.14726
_cell_length_b     7.76921
_cell_length_c     7.14724
_cell_angle_alpha  117.39256
_cell_angle_beta   120.00007
_cell_angle_gamma  90.00000
_cell_volume       291.18926
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22095 0.67674 0.95585 1.00000
  O2 O 0.22094 0.67673 0.44187 1.00000
  O3 O 0.27357 0.32079 0.54715 1.00000
  O4 O 0.73491 0.67674 0.95585 1.00000
  O5 O 0.26509 0.32326 0.04415 1.00000
  O6 O 0.72643 0.67921 0.45285 1.00000
  O7 O 0.77906 0.32327 0.55813 1.00000
  O8 O 0.77905 0.32326 0.04415 1.00000
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