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RbTbSO

Alexandria ALEX

Alex-ID: agm005196846 · Space group: R3m (#160)

Basic Information

Formula
RbTbSO
Alex-ID
agm005196846
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
90.81
ų
Cell a
3.7634
Å
Cell b
3.7634
Å
Cell c
7.7170
Å
α angle
90.07
°
β angle
104.09
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTbSO
Rb
1.00 · 25.0%
Tb
1.00 · 25.0%
S
1.00 · 25.0%
O
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2271
eV/atom
Formation energy
-2.4905
eV/atom
Corrected total energy
-24.6476
eV
Raw total energy
-23.2818
eV

Electronic Structure

Indirect band gap
2.1310
eV
Direct band gap
2.1395
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Rb2S Tb2SO2

Computed at

2022-07-10 16:09:29.845202

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: agm005196846).

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 agm005196846
data_agm005196846
_cell_length_a     3.76342
_cell_length_b     3.76342
_cell_length_c     7.71700
_cell_angle_alpha  90.07234
_cell_angle_beta   104.09472
_cell_angle_gamma  120.00095
_cell_volume       90.81471
_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 0.96955 0.38369 0.36704 1.00000
  Tb1 Tb 0.28054 0.53776 0.83423 1.00000
  S1 S 0.10019 0.94823 0.06338 1.00000
  O1 O 0.52763 0.16112 0.70500 1.00000
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