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VIrOs3

Alexandria ALEX

Alex-ID: agm005772252 · Space group: P2_1/m (#11)

Basic Information

Formula
VIrOs3
Alex-ID
agm005772252
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
158.36
ų
Cell a
4.1456
Å
Cell b
7.2834
Å
Cell c
8.0480
Å
α angle
139.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VIrOs3
V
2.00 · 20.0%
Ir
2.00 · 20.0%
Os
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4623
eV/atom
Formation energy
0.2399
eV/atom
Corrected total energy
-100.9385
eV
Raw total energy
-100.9385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
7.5996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6299_spg63

Decomposition

VIr3 VIr VOs5

Computed at

2023-07-06 04:13:19.825971

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: agm005772252).

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 agm005772252
data_agm005772252
_cell_length_a     4.14562
_cell_length_b     7.28338
_cell_length_c     8.04796
_cell_angle_alpha  139.33025
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.36311
_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 0.25000 0.42837 0.14666 1.00000
  V2 V 0.75000 0.57163 0.85334 1.00000
  Ir1 Ir 0.25000 0.88731 0.33589 1.00000
  Ir2 Ir 0.75000 0.11269 0.66411 1.00000
  Os1 Os 0.75000 0.55696 0.44170 1.00000
  Os2 Os 0.25000 0.44304 0.55830 1.00000
  Os3 Os 0.75000 0.08693 0.97342 1.00000
  Os4 Os 0.25000 0.89591 0.67535 1.00000
  Os5 Os 0.25000 0.91307 0.02658 1.00000
  Os6 Os 0.75000 0.10409 0.32465 1.00000
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