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V4Ir5Ru

Alexandria ALEX

Alex-ID: agm006133530 · Space group: Immm (#71)

Basic Information

Formula
V4Ir5Ru
Alex-ID
agm006133530
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.96
ų
Cell a
4.1793
Å
Cell b
6.4666
Å
Cell c
6.4666
Å
α angle
78.88
°
β angle
71.27
°
γ angle
71.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Ir5Ru
V
4.00 · 40.0%
Ir
5.00 · 50.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5158
eV/atom
Formation energy
0.0452
eV/atom
Corrected total energy
-89.6035
eV
Raw total energy
-89.6035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5088
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB4C5_507_spg71

Decomposition

VIr2Ru VIr

Computed at

2023-10-18 07:48:45

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: agm006133530).

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 agm006133530
data_agm006133530
_cell_length_a     4.17933
_cell_length_b     6.46663
_cell_length_c     6.46663
_cell_angle_alpha  78.87737
_cell_angle_beta   71.27007
_cell_angle_gamma  71.27006
_cell_volume       155.96036
_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 0.25000 0.31744 0.68256 1.00000
  V2 V 0.58964 0.16013 0.16013 1.00000
  V3 V 0.91036 0.83987 0.83987 1.00000
  V4 V 0.25000 0.68256 0.31744 1.00000
  Ir1 Ir 0.50919 0.58011 0.90126 1.00000
  Ir2 Ir 0.99081 0.09874 0.41989 1.00000
  Ir3 Ir 0.75000 0.50000 0.50000 1.00000
  Ir4 Ir 0.50919 0.90126 0.58011 1.00000
  Ir5 Ir 0.99081 0.41989 0.09874 1.00000
  Ru1 Ru 0.25000 0.00000 0.00000 1.00000
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