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ReH3O5

Alexandria ALEX

Alex-ID: agm005243801 · Space group: P1 (#1)

Basic Information

Formula
ReH3O5
Alex-ID
agm005243801
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.78
ų
Cell a
5.5971
Å
Cell b
5.9710
Å
Cell c
8.7764
Å
α angle
109.99
°
β angle
116.41
°
γ angle
82.60
°

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
0.0112
eV/atom
Formation energy
-1.7292
eV/atom
Corrected total energy
-125.0431
eV
Raw total energy
-118.0202
eV

Electronic Structure

Indirect band gap
3.5555
eV
Direct band gap
3.5565
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1527
μB

Additional Information

Prototype ID

AB3C5_467_spg1

Decomposition

ReH3O5

Computed at

2023-05-07 16:43:51.261998

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: agm005243801).

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 agm005243801
data_agm005243801
_cell_length_a     5.59708
_cell_length_b     5.97102
_cell_length_c     8.77639
_cell_angle_alpha  109.99434
_cell_angle_beta   116.40549
_cell_angle_gamma  82.60062
_cell_volume       246.77976
_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 0.89200 0.61867 0.72301 1.00000
  Re2 Re 0.14605 0.41566 0.24059 1.00000
  H1 H 0.30558 0.98265 0.82705 1.00000
  H2 H 0.26578 0.20498 0.74216 1.00000
  H3 H 0.56621 0.16864 0.90556 1.00000
  H4 H 0.78639 0.81700 0.32538 1.00000
  H5 H 0.52866 0.01058 0.30504 1.00000
  H6 H 0.47629 0.71929 0.19330 1.00000
  O1 O 0.40280 0.08590 0.79609 1.00000
  O2 O 0.60658 0.86175 0.24319 1.00000
  O3 O 0.03956 0.34525 0.65559 1.00000
  O4 O 0.66520 0.68833 0.53189 1.00000
  O5 O 0.29194 0.50698 0.12924 1.00000
  O6 O 0.84825 0.26041 0.08006 1.00000
  O7 O 0.06685 0.66379 0.38666 1.00000
  O8 O 0.35691 0.22361 0.35473 1.00000
  O9 O 0.72075 0.59374 0.84048 1.00000
  O10 O 0.13936 0.84794 0.86176 1.00000
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