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Zr2VIr

Alexandria ALEX

Alex-ID: agm002030751 · Space group: Pm (#6)

Basic Information

Formula
Zr2VIr
Alex-ID
agm002030751
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
144.24
ų
Cell a
5.5779
Å
Cell b
4.6727
Å
Cell c
5.6114
Å
α angle
90.00
°
β angle
99.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2VIr
Ir
2.00 · 25.0%
Zr
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2232
eV/atom
Formation energy
-0.3297
eV/atom
Corrected total energy
-72.7895
eV
Raw total energy
-72.7895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
9.5310
Total magnetisation
0.0077
μB

Additional Information

Prototype ID

ABC2_3071_spg6

Decomposition

Zr2Ir Zr2V3Ir

Computed at

2021-11-20 04:42:32

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: agm002030751).

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 agm002030751
data_agm002030751
_cell_length_a     5.57795
_cell_length_b     4.67267
_cell_length_c     5.61139
_cell_angle_alpha  90.00000
_cell_angle_beta   99.51189
_cell_angle_gamma  90.00000
_cell_volume       144.24400
_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
  Ir1 Ir 0.78439 0.00000 0.35437 1.00000
  Ir2 Ir 0.50040 0.00000 0.84520 1.00000
  Zr1 Zr 0.01100 0.00000 0.83369 1.00000
  Zr2 Zr 0.28323 0.00000 0.34695 1.00000
  Zr3 Zr 0.89004 0.50000 0.12310 1.00000
  Zr4 Zr 0.63012 0.50000 0.59165 1.00000
  V1 V 0.14921 0.50000 0.61991 1.00000
  V2 V 0.37841 0.50000 0.04139 1.00000
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