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ReH3O4

Alexandria ALEX

Alex-ID: agm006089013 · Space group: Pmn2_1 (#31)

Basic Information

Formula
ReH3O4
Alex-ID
agm006089013
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
171.88
ų
Cell a
4.1094
Å
Cell b
3.8193
Å
Cell c
10.9513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReH3O4
Re
2.00 · 12.5%
H
6.00 · 37.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1740
eV/atom
Formation energy
-1.4924
eV/atom
Corrected total energy
-107.8785
eV
Raw total energy
-102.2602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.9653
Total magnetisation
0.6617
μB

Additional Information

Prototype ID

AB3C4_696_spg31

Decomposition

H2O Re ReO3

Computed at

2023-07-10 10:49:56.054334

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: agm006089013).

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 agm006089013
data_agm006089013
_cell_length_a     4.10941
_cell_length_b     3.81927
_cell_length_c     10.95130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.87991
_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 0.53357 0.84428 0.00000 1.00000
  Re2 Re 0.46643 0.34428 0.50000 1.00000
  H1 H 0.03232 0.51949 0.00000 1.00000
  H2 H 0.49566 0.14169 0.73318 1.00000
  H3 H 0.50434 0.64169 0.76682 1.00000
  H4 H 0.96768 0.01949 0.50000 1.00000
  H5 H 0.50434 0.64169 0.23318 1.00000
  H6 H 0.49566 0.14169 0.26682 1.00000
  O1 O 0.03103 0.77627 0.00000 1.00000
  O2 O 0.53348 0.34503 0.00000 1.00000
  O3 O 0.52555 0.85814 0.82347 1.00000
  O4 O 0.47445 0.35814 0.67653 1.00000
  O5 O 0.46652 0.84503 0.50000 1.00000
  O6 O 0.96897 0.27627 0.50000 1.00000
  O7 O 0.47445 0.35814 0.32347 1.00000
  O8 O 0.52555 0.85814 0.17653 1.00000
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