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ReO

Alexandria ALEX

Alex-ID: agm004460071 · Space group: P6_3/m (#176)

Basic Information

Formula
ReO
Alex-ID
agm004460071
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
162.96
ų
Cell a
7.1437
Å
Cell b
7.1437
Å
Cell c
3.6873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReO
Re
6.00 · 50.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.7968
eV/atom
Formation energy
-0.6250
eV/atom
Corrected total energy
-111.9380
eV
Raw total energy
-107.7243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0997
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB_2155_spg176

Decomposition

ReO3 Re

Computed at

2022-05-30 10:51:39.850338

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: agm004460071).

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 agm004460071
data_agm004460071
_cell_length_a     7.14368
_cell_length_b     7.14368
_cell_length_c     3.68728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       162.95989
_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 0.89448 0.36979 0.25000 1.00000
  Re2 Re 0.52469 0.89448 0.75000 1.00000
  Re3 Re 0.63021 0.52469 0.25000 1.00000
  Re4 Re 0.10552 0.63021 0.75000 1.00000
  Re5 Re 0.47531 0.10552 0.25000 1.00000
  Re6 Re 0.36979 0.47531 0.75000 1.00000
  O1 O 0.72406 0.03395 0.25000 1.00000
  O2 O 0.69011 0.72406 0.75000 1.00000
  O3 O 0.96605 0.69011 0.25000 1.00000
  O4 O 0.27594 0.96605 0.75000 1.00000
  O5 O 0.30989 0.27594 0.25000 1.00000
  O6 O 0.03395 0.30989 0.75000 1.00000
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