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RbTeHO3

Alexandria ALEX

Alex-ID: agm006791684 · Space group: P-1 (#2)

Basic Information

Formula
RbTeHO3
Alex-ID
agm006791684
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
262.81
ų
Cell a
6.2558
Å
Cell b
6.7791
Å
Cell c
6.9494
Å
α angle
106.08
°
β angle
97.22
°
γ angle
107.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTeHO3
Rb
2.00 · 16.7%
Te
2.00 · 16.7%
H
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6691
eV/atom
Corrected total energy
-64.4766
eV
Raw total energy
-60.2629
eV

Electronic Structure

Indirect band gap
3.1917
eV
Direct band gap
3.2019
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_389_spg12

Decomposition

RbTeHO3

Computed at

2025-02-26 20:59:03

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: agm006791684).

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 agm006791684
data_agm006791684
_cell_length_a     6.25585
_cell_length_b     6.77910
_cell_length_c     6.94941
_cell_angle_alpha  106.07571
_cell_angle_beta   97.21508
_cell_angle_gamma  107.59012
_cell_volume       262.81154
_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 0.79305 0.39420 0.20473 1.00000
  Rb2 Rb 0.20695 0.60580 0.79527 1.00000
  Te1 Te 0.81235 0.97166 0.64862 1.00000
  Te2 Te 0.18765 0.02834 0.35138 1.00000
  H1 H 0.18366 0.20817 0.06971 1.00000
  H2 H 0.81634 0.79183 0.93029 1.00000
  O1 O 0.30546 0.22991 0.19187 1.00000
  O2 O 0.69454 0.77009 0.80813 1.00000
  O3 O 0.02374 0.83238 0.55885 1.00000
  O4 O 0.97626 0.16762 0.44115 1.00000
  O5 O 0.99122 0.21217 0.87931 1.00000
  O6 O 0.00878 0.78783 0.12069 1.00000
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