Navigation

HEAS Data Platform · Materials Science Database

RbFeTe2H2ClO6

Alexandria ALEX

Alex-ID: agm006329367 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
RbFeTe2H2ClO6
Alex-ID
agm006329367
Elements
6
Sites
26
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
452.19
ų
Cell a
6.6752
Å
Cell b
5.9695
Å
Cell c
11.6504
Å
α angle
90.00
°
β angle
103.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFeTe2H2ClO6
Rb
2.00 · 7.7%
Fe
2.00 · 7.7%
Te
4.00 · 15.4%
H
4.00 · 15.4%
Cl
2.00 · 7.7%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-1.6319
eV/atom
Corrected total energy
-148.8214
eV
Raw total energy
-134.9279
eV

Electronic Structure

Indirect band gap
2.8924
eV
Direct band gap
2.9652
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0005
μB

Additional Information

Prototype ID

ABCD2E2F6_3_spg13

Decomposition

Fe2Te3O8 TeO2 RbCl H2O

Computed at

2024-12-27 21:16:26

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: agm006329367).

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 agm006329367
data_agm006329367
_cell_length_a     6.67519
_cell_length_b     5.96950
_cell_length_c     11.65039
_cell_angle_alpha  90.00000
_cell_angle_beta   103.08228
_cell_angle_gamma  90.00000
_cell_volume       452.19049
_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 0.16028 0.25000 1.00000
  Rb2 Rb 0.00000 0.83972 0.75000 1.00000
  Fe1 Fe 0.50000 0.52627 0.25000 1.00000
  Fe2 Fe 0.50000 0.47373 0.75000 1.00000
  Te1 Te 0.32423 0.70655 0.49683 1.00000
  Te2 Te 0.67577 0.70655 0.00317 1.00000
  Te3 Te 0.32423 0.29345 0.99683 1.00000
  Te4 Te 0.67577 0.29345 0.50317 1.00000
  H1 H 0.94269 0.64630 0.40285 1.00000
  H2 H 0.05731 0.64630 0.09715 1.00000
  H3 H 0.94269 0.35370 0.90285 1.00000
  H4 H 0.05731 0.35370 0.59715 1.00000
  Cl1 Cl 0.50000 0.93756 0.25000 1.00000
  Cl2 Cl 0.50000 0.06244 0.75000 1.00000
  O1 O 0.04218 0.77529 0.41204 1.00000
  O2 O 0.35458 0.45609 0.39851 1.00000
  O3 O 0.75678 0.44290 0.37668 1.00000
  O4 O 0.24322 0.44290 0.12332 1.00000
  O5 O 0.64542 0.45609 0.10149 1.00000
  O6 O 0.95782 0.77529 0.08796 1.00000
  O7 O 0.04218 0.22471 0.91204 1.00000
  O8 O 0.35458 0.54391 0.89851 1.00000
  O9 O 0.75678 0.55710 0.87668 1.00000
  O10 O 0.24322 0.55710 0.62332 1.00000
  O11 O 0.64542 0.54391 0.60149 1.00000
  O12 O 0.95782 0.22471 0.58796 1.00000
Get direct link