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VIr2Os3

Alexandria ALEX

Alex-ID: agm005668983 · Space group: Fmmm (#69)

Basic Information

Formula
VIr2Os3
Alex-ID
agm005668983
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
174.35
ų
Cell a
5.0853
Å
Cell b
5.0853
Å
Cell c
8.5949
Å
α angle
114.93
°
β angle
114.92
°
γ angle
64.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VIr2Os3
V
2.00 · 16.7%
Ir
4.00 · 33.3%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3412
eV/atom
Formation energy
0.0820
eV/atom
Corrected total energy
-120.0756
eV
Raw total energy
-120.0756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
10.6758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

Os VIr3 VOs5

Computed at

2023-08-25 08:03:42.280167

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: agm005668983).

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 agm005668983
data_agm005668983
_cell_length_a     5.08530
_cell_length_b     5.08530
_cell_length_c     8.59493
_cell_angle_alpha  114.92609
_cell_angle_beta   114.92440
_cell_angle_gamma  64.87589
_cell_volume       174.35312
_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 0.66721 0.66721 0.33442 1.00000
  V2 V 0.33279 0.33279 0.66558 1.00000
  Ir1 Ir 0.75000 0.25000 0.50000 1.00000
  Ir2 Ir 0.25655 0.74345 1.00000 1.00000
  Ir3 Ir 0.25000 0.75000 0.50000 1.00000
  Ir4 Ir 0.74345 0.25655 0.00000 1.00000
  Os1 Os 0.33911 0.33912 0.17006 1.00000
  Os2 Os 0.16905 0.16905 0.82994 1.00000
  Os3 Os 0.66089 0.66088 0.82994 1.00000
  Os4 Os 0.83095 0.83095 0.17006 1.00000
  Os5 Os 0.16918 0.16917 0.33835 1.00000
  Os6 Os 0.83082 0.83083 0.66165 1.00000
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