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Re3Os4

Alexandria ALEX

Alex-ID: agm005486845 · Space group: R3m (#160)

Basic Information

Formula
Re3Os4
Alex-ID
agm005486845
Elements
2
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
108.66
ų
Cell a
7.1651
Å
Cell b
7.1651
Å
Cell c
7.1651
Å
α angle
35.11
°
β angle
35.11
°
γ angle
35.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Os4
Re
3.00 · 42.9%
Os
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5099
eV/atom
Formation energy
0.4199
eV/atom
Corrected total energy
-79.3244
eV
Raw total energy
-79.3243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3848
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4_225_spg166

Decomposition

ReOs3 ReOs

Computed at

2023-03-18 01:06:11.707995

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: agm005486845).

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 agm005486845
data_agm005486845
_cell_length_a     7.16509
_cell_length_b     7.16509
_cell_length_c     7.16509
_cell_angle_alpha  35.10787
_cell_angle_beta   35.10787
_cell_angle_gamma  35.10787
_cell_volume       108.65569
_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 0.12362 0.12362 0.12362 1.00000
  Re2 Re 0.59018 0.59018 0.59018 1.00000
  Re3 Re 0.25799 0.25799 0.25799 1.00000
  Os1 Os 0.98931 0.98931 0.98931 1.00000
  Os2 Os 0.72497 0.72497 0.72497 1.00000
  Os3 Os 0.45767 0.45767 0.45767 1.00000
  Os4 Os 0.85628 0.85628 0.85628 1.00000
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