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V(IrRu3)2

Alexandria ALEX

Alex-ID: agm005775043 · Space group: C2/m (#12)

Basic Information

Formula
V(IrRu3)2
Alex-ID
agm005775043
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.86
ų
Cell a
2.7230
Å
Cell b
7.2418
Å
Cell c
11.5869
Å
α angle
143.35
°
β angle
69.37
°
γ angle
112.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(IrRu3)2
V
1.00 · 11.1%
Ir
2.00 · 22.2%
Ru
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.0899
eV/atom
Corrected total energy
-83.3043
eV
Raw total energy
-83.3043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2836
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1792_spg12

Decomposition

VIr2Ru Ru

Computed at

2023-07-12 23:09:48.487389

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: agm005775043).

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 agm005775043
data_agm005775043
_cell_length_a     2.72296
_cell_length_b     7.24183
_cell_length_c     11.58691
_cell_angle_alpha  143.35411
_cell_angle_beta   69.36599
_cell_angle_gamma  112.04352
_cell_volume       125.86181
_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 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.59515 0.81561 0.14731 1.00000
  Ir2 Ir 0.40485 0.18439 0.85269 1.00000
  Ru1 Ru 0.73859 0.51583 0.18455 1.00000
  Ru2 Ru 0.26141 0.48417 0.81545 1.00000
  Ru3 Ru 0.66192 0.66217 0.66725 1.00000
  Ru4 Ru 0.92331 0.14549 0.48192 1.00000
  Ru5 Ru 0.07669 0.85451 0.51808 1.00000
  Ru6 Ru 0.33808 0.33783 0.33275 1.00000
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