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ReH3O5

Alexandria ALEX

Alex-ID: agm005290902 · Space group: P1 (#1)

Basic Information

Formula
ReH3O5
Alex-ID
agm005290902
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
237.37
ų
Cell a
6.4106
Å
Cell b
6.6103
Å
Cell c
7.1712
Å
α angle
112.13
°
β angle
118.05
°
γ angle
93.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReH3O5
Re
2.00 · 11.1%
H
6.00 · 33.3%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.7353
eV/atom
Corrected total energy
-125.1530
eV
Raw total energy
-118.1301
eV

Electronic Structure

Indirect band gap
3.9989
eV
Direct band gap
4.0318
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_469_spg1

Decomposition

ReH3O5

Computed at

2023-05-07 15:48:18.289400

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: agm005290902).

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 agm005290902
data_agm005290902
_cell_length_a     6.41062
_cell_length_b     6.61033
_cell_length_c     7.17116
_cell_angle_alpha  112.12600
_cell_angle_beta   118.04699
_cell_angle_gamma  93.68536
_cell_volume       237.37429
_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
  Re1 Re 0.88811 0.15915 0.77754 1.00000
  Re2 Re 0.10783 0.90262 0.27108 1.00000
  H1 H 0.27372 0.42968 0.61811 1.00000
  H2 H 0.53640 0.64547 0.85339 1.00000
  H3 H 0.33641 0.67928 0.61315 1.00000
  H4 H 0.45266 0.34643 0.13451 1.00000
  H5 H 0.66168 0.30452 0.36376 1.00000
  H6 H 0.69095 0.26054 0.12735 1.00000
  O1 O 0.35666 0.60234 0.71889 1.00000
  O2 O 0.63430 0.35217 0.23629 1.00000
  O3 O 0.70569 0.26590 0.58390 1.00000
  O4 O 0.88958 0.89043 0.61107 1.00000
  O5 O 0.80325 0.71849 0.07204 1.00000
  O6 O 0.22821 0.93496 0.10900 1.00000
  O7 O 0.29410 0.78390 0.44758 1.00000
  O8 O 0.11521 0.17455 0.45481 1.00000
  O9 O 0.19220 0.34536 0.97309 1.00000
  O10 O 0.76217 0.13820 0.94388 1.00000
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