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V3Ir5

Alexandria ALEX

Alex-ID: agm009643003 · Space group: Pmmn (#59)

Basic Information

Formula
V3Ir5
Alex-ID
agm009643003
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
227.54
ų
Cell a
11.0894
Å
Cell b
4.3727
Å
Cell c
4.6925
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Ir5
V
6.00 · 37.5%
Ir
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.3759
eV/atom
Corrected total energy
-149.3363
eV
Raw total energy
-149.3363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
14.3300
Total magnetisation
3.6355
μB

Additional Information

Prototype ID

A3B5_395_spg55

Decomposition

VIr3 VIr

Computed at

2024-04-06 15:03:09

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: agm009643003).

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 agm009643003
data_agm009643003
_cell_length_a     11.08937
_cell_length_b     4.37267
_cell_length_c     4.69249
_cell_angle_alpha  90.00309
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.53982
_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 0.38587 0.25000 0.83726 1.00000
  V2 V 0.88587 0.75000 0.16274 1.00000
  V3 V 0.11413 0.25000 0.83726 1.00000
  V4 V 0.61413 0.75000 0.16274 1.00000
  V5 V 0.25000 0.75000 0.66599 1.00000
  V6 V 0.75000 0.25000 0.33401 1.00000
  Ir1 Ir 0.50415 0.75000 0.66513 1.00000
  Ir2 Ir 0.00415 0.25000 0.33487 1.00000
  Ir3 Ir 0.99585 0.75000 0.66513 1.00000
  Ir4 Ir 0.49585 0.25000 0.33487 1.00000
  Ir5 Ir 0.25000 0.25000 0.35651 1.00000
  Ir6 Ir 0.75000 0.75000 0.64349 1.00000
  Ir7 Ir 0.87344 0.25000 0.83935 1.00000
  Ir8 Ir 0.37344 0.75000 0.16065 1.00000
  Ir9 Ir 0.62656 0.25000 0.83935 1.00000
  Ir10 Ir 0.12656 0.75000 0.16065 1.00000
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