Navigation

HEAS Data Platform · Materials Science Database

Zr3VIr2

Alexandria ALEX

Alex-ID: agm017298506 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3VIr2
Alex-ID
agm017298506
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
216.92
ų
Cell a
7.3398
Å
Cell b
7.3398
Å
Cell c
6.7076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3VIr2
Zr
6.00 · 50.0%
V
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
-0.5500
eV/atom
Corrected total energy
-111.5696
eV
Raw total energy
-111.5695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
10.1890
Total magnetisation
1.9304
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

ZrVIr Zr5Ir3 Zr2V3Ir

Computed at

2025-04-14 14:18:56

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: agm017298506).

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 agm017298506
data_agm017298506
_cell_length_a     7.33984
_cell_length_b     7.33984
_cell_length_c     6.70763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11006
_cell_volume       216.91818
_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
  Zr1 Zr 0.83396 0.16604 0.25020 1.00000
  Zr2 Zr 0.50000 0.50000 0.74888 1.00000
  Zr3 Zr 0.16604 0.83396 0.74980 1.00000
  Zr4 Zr 0.83396 0.16604 0.74980 1.00000
  Zr5 Zr 0.16604 0.83396 0.25020 1.00000
  Zr6 Zr 0.50000 0.50000 0.25112 1.00000
  V1 V 0.32890 0.67110 0.50000 1.00000
  V2 V 0.67110 0.32890 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.33426 0.66574 0.00000 1.00000
  Ir4 Ir 0.66574 0.33426 0.00000 1.00000
Get direct link