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ReNO

Alexandria ALEX

Alex-ID: agm005676334 · Space group: Pmn2_1 (#31)

Basic Information

Formula
ReNO
Alex-ID
agm005676334
Elements
3
Sites
6
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
66.61
ų
Cell a
2.7525
Å
Cell b
4.9325
Å
Cell c
4.9064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReNO
Re
2.00 · 33.3%
N
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.9993
eV/atom
Corrected total energy
-56.7133
eV
Raw total energy
-55.3087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2018
eV
DOS at Fermi level
2.7002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_39_spg31

Decomposition

Re2N3 ReO3

Computed at

2023-06-20 14:51:10.314343

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: agm005676334).

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 agm005676334
data_agm005676334
_cell_length_a     2.75254
_cell_length_b     4.93253
_cell_length_c     4.90640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       66.61411
_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 0.00000 0.11707 0.76670 1.00000
  Re2 Re 0.50000 0.61707 0.23330 1.00000
  N1 N 0.50000 0.33972 0.97028 1.00000
  N2 N 0.00000 0.83972 0.02972 1.00000
  O1 O 0.50000 0.92550 0.53203 1.00000
  O2 O 0.00000 0.42550 0.46797 1.00000
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