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V2Ir

Alexandria ALEX

Alex-ID: agm005542002 · Space group: P-1 (#2)

Basic Information

Formula
V2Ir
Alex-ID
agm005542002
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
83.21
ų
Cell a
4.8627
Å
Cell b
2.7034
Å
Cell c
8.6058
Å
α angle
84.69
°
β angle
49.96
°
γ angle
98.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Ir
V
4.00 · 66.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.3479
eV/atom
Corrected total energy
-56.2838
eV
Raw total energy
-56.2838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
5.4240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_924_spg2

Decomposition

V3Ir VIr

Computed at

2023-05-28 15:15:25.058627

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: agm005542002).

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 agm005542002
data_agm005542002
_cell_length_a     4.86269
_cell_length_b     2.70336
_cell_length_c     8.60579
_cell_angle_alpha  84.69189
_cell_angle_beta   49.95767
_cell_angle_gamma  98.09190
_cell_volume       83.20654
_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 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.85913 0.53766 0.83695 1.00000
  V4 V 0.14087 0.46234 0.16305 1.00000
  Ir1 Ir 0.61918 0.91727 0.17979 1.00000
  Ir2 Ir 0.38082 0.08273 0.82021 1.00000
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