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V2IrRu

Alexandria ALEX

Alex-ID: agm002028693 · Space group: Cmcm (#63)

Basic Information

Formula
V2IrRu
Alex-ID
agm002028693
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
221.20
ų
Cell a
8.1487
Å
Cell b
6.6665
Å
Cell c
5.8190
Å
α angle
90.00
°
β angle
135.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2IrRu
Ru
4.00 · 25.0%
Ir
4.00 · 25.0%
V
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.3811
eV/atom
Corrected total energy
-151.5935
eV
Raw total energy
-151.5935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
13.6776
Total magnetisation
4.3273
μB

Additional Information

Prototype ID

ABC2_3936_spg12

Decomposition

VIr V3Ir V3Ru5

Computed at

2021-11-18 05:48:06

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: agm002028693).

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 agm002028693
data_agm002028693
_cell_length_a     8.14871
_cell_length_b     6.66653
_cell_length_c     5.81898
_cell_angle_alpha  90.00000
_cell_angle_beta   135.59174
_cell_angle_gamma  90.00000
_cell_volume       221.20211
_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
  Ru1 Ru 0.75000 0.78039 0.75000 1.00000
  Ru2 Ru 0.25000 0.21961 0.25000 1.00000
  Ru3 Ru 0.75000 0.28039 0.25000 1.00000
  Ru4 Ru 0.25000 0.71961 0.75000 1.00000
  Ir1 Ir 0.75000 0.21924 0.75000 1.00000
  Ir2 Ir 0.25000 0.78076 0.25000 1.00000
  Ir3 Ir 0.75000 0.71924 0.25000 1.00000
  Ir4 Ir 0.25000 0.28076 0.75000 1.00000
  V1 V 0.49968 0.00003 0.21362 1.00000
  V2 V 0.00032 0.00003 0.28638 1.00000
  V3 V 0.50032 0.99997 0.78638 1.00000
  V4 V 0.99968 0.99997 0.71362 1.00000
  V5 V 0.49968 0.50003 0.71362 1.00000
  V6 V 0.00032 0.50003 0.78638 1.00000
  V7 V 0.50032 0.49997 0.28638 1.00000
  V8 V 0.99968 0.49997 0.21362 1.00000
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