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La2VIr

Alexandria ALEX

Alex-ID: agm002901596 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
La2VIr
Alex-ID
agm002901596
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
206.05
ų
Cell a
8.0466
Å
Cell b
8.0466
Å
Cell c
6.5193
Å
α angle
51.89
°
β angle
51.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2VIr
Ir
2.00 · 25.0%
La
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6993
eV/atom
Formation energy
0.2001
eV/atom
Corrected total energy
-54.0683
eV
Raw total energy
-54.0683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0720
Total magnetisation
7.3515
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

V7Ir La7Ir3

Computed at

2020-06-29 12:55:58

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: agm002901596).

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 agm002901596
data_agm002901596
_cell_length_a     8.04660
_cell_length_b     8.04660
_cell_length_c     6.51933
_cell_angle_alpha  51.89287
_cell_angle_beta   51.89287
_cell_angle_gamma  90.00000
_cell_volume       206.05469
_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 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  La1 La 0.65679 0.12500 0.25000 1.00000
  La2 La 0.09321 0.62500 0.25000 1.00000
  La3 La 0.37500 0.34321 0.75000 1.00000
  La4 La 0.87500 0.90679 0.75000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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