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V5Fe(IrRh)2

Alexandria ALEX

Alex-ID: agm005142977 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
V5Fe(IrRh)2
Alex-ID
agm005142977
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
290.74
ų
Cell a
2.7449
Å
Cell b
10.2918
Å
Cell c
10.2918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Fe(IrRh)2
V
10.00 · 50.0%
Fe
2.00 · 10.0%
Ir
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3480
eV/atom
Formation energy
-0.0717
eV/atom
Corrected total energy
-174.3944
eV
Raw total energy
-174.3944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7731
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C2D5_47_spg127

Decomposition

VFe7 V2FeRh3 VIr V3Ir

Computed at

2022-07-15 06:37:16.257205

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: agm005142977).

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 agm005142977
data_agm005142977
_cell_length_a     2.74486
_cell_length_b     10.29177
_cell_length_c     10.29177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.73649
_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 0.50000 0.13812 0.14009 1.00000
  V2 V 0.50000 0.86188 0.85991 1.00000
  V3 V 0.50000 0.14009 0.86188 1.00000
  V4 V 0.50000 0.63812 0.35991 1.00000
  V5 V 0.50000 0.85991 0.13812 1.00000
  V6 V 0.50000 0.36188 0.64009 1.00000
  V7 V 0.50000 0.64009 0.63812 1.00000
  V8 V 0.50000 0.35991 0.36188 1.00000
  V9 V 0.50000 0.50000 0.00000 1.00000
  V10 V 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.65034 0.15034 1.00000
  Ir2 Ir 0.00000 0.34966 0.84966 1.00000
  Ir3 Ir 0.00000 0.15034 0.34966 1.00000
  Ir4 Ir 0.00000 0.84966 0.65034 1.00000
  Rh1 Rh 0.00000 0.15057 0.65057 1.00000
  Rh2 Rh 0.00000 0.84943 0.34943 1.00000
  Rh3 Rh 0.00000 0.65057 0.84943 1.00000
  Rh4 Rh 0.00000 0.34943 0.15057 1.00000
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