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VIr3Ru

Alexandria ALEX

Alex-ID: agm005779676 · Space group: C2/m (#12)

Basic Information

Formula
VIr3Ru
Alex-ID
agm005779676
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.73
ų
Cell a
4.3366
Å
Cell b
5.3995
Å
Cell c
6.6547
Å
α angle
101.95
°
β angle
109.02
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VIr3Ru
V
2.00 · 20.0%
Ir
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2705
eV/atom
Formation energy
-0.1275
eV/atom
Corrected total energy
-91.2296
eV
Raw total energy
-91.2296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
11.1172
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

ABC3_4822_spg12

Decomposition

VIr3 Ru

Computed at

2023-07-06 04:06:35.608511

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: agm005779676).

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 agm005779676
data_agm005779676
_cell_length_a     4.33659
_cell_length_b     5.39950
_cell_length_c     6.65474
_cell_angle_alpha  101.95064
_cell_angle_beta   109.02420
_cell_angle_gamma  90.03218
_cell_volume       143.72888
_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 0.42141 0.73238 0.87618 1.00000
  V2 V 0.62256 0.84605 0.27790 1.00000
  Ir1 Ir 0.03030 0.54583 0.09634 1.00000
  Ir2 Ir 0.42023 0.24104 0.87210 1.00000
  Ir3 Ir 0.62374 0.33739 0.28199 1.00000
  Ir4 Ir 0.01367 0.03261 0.05774 1.00000
  Ir5 Ir 0.23115 0.89594 0.49507 1.00000
  Ir6 Ir 0.81281 0.68251 0.65901 1.00000
  Ru1 Ru 0.23544 0.39685 0.50479 1.00000
  Ru2 Ru 0.80854 0.18161 0.64930 1.00000
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