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V3OsRh2

Alexandria ALEX

Alex-ID: agm005725879 · Space group: Cmmm (#65)

Basic Information

Formula
V3OsRh2
Alex-ID
agm005725879
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.25
ų
Cell a
3.9457
Å
Cell b
6.2211
Å
Cell c
7.1433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3OsRh2
V
6.00 · 50.0%
Os
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.2843
eV/atom
Corrected total energy
-109.9888
eV
Raw total energy
-109.9888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
17.5186
Total magnetisation
-0.0038
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

V2Os VRh3 VRh

Computed at

2023-08-29 23:29:17.060884

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: agm005725879).

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 agm005725879
data_agm005725879
_cell_length_a     3.94573
_cell_length_b     6.22109
_cell_length_c     7.14325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  71.46750
_cell_volume       166.25068
_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
  V1 V 0.83209 0.33581 0.75516 1.00000
  V2 V 0.50000 1.00000 0.24820 1.00000
  V3 V 0.16791 0.66419 0.24484 1.00000
  V4 V 0.83209 0.33581 0.24484 1.00000
  V5 V 0.16791 0.66419 0.75516 1.00000
  V6 V 0.50000 0.00000 0.75180 1.00000
  Os1 Os 0.33608 0.32781 1.00000 1.00000
  Os2 Os 0.66392 0.67219 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.33297 0.33381 0.50000 1.00000
  Rh4 Rh 0.66703 0.66619 0.50000 1.00000
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