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V3IrRh3

Alexandria ALEX

Alex-ID: agm003545367 · Space group: C2/m (#12)

Basic Information

Formula
V3IrRh3
Alex-ID
agm003545367
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.08
ų
Cell a
5.1415
Å
Cell b
5.1415
Å
Cell c
8.5845
Å
α angle
90.87
°
β angle
90.87
°
γ angle
116.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3IrRh3
V
6.00 · 42.9%
Ir
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2431
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-119.1937
eV
Raw total energy
-119.1937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
16.6604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_343_spg12

Decomposition

VIr V3Ir VRh3

Computed at

2022-04-04 12:28:22.053290

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: agm003545367).

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 agm003545367
data_agm003545367
_cell_length_a     5.14151
_cell_length_b     5.14151
_cell_length_c     8.58446
_cell_angle_alpha  90.87082
_cell_angle_beta   90.87082
_cell_angle_gamma  116.45499
_cell_volume       203.08353
_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 0.70822 0.70822 0.00125 1.00000
  V2 V 0.99718 0.49575 0.74083 1.00000
  V3 V 0.49575 0.99718 0.74083 1.00000
  V4 V 0.00282 0.50425 0.25917 1.00000
  V5 V 0.50425 0.00282 0.25917 1.00000
  V6 V 0.29178 0.29178 0.99875 1.00000
  Ir1 Ir 0.98140 0.98140 0.76636 1.00000
  Ir2 Ir 0.01860 0.01860 0.23364 1.00000
  Rh1 Rh 0.53544 0.53544 0.35251 1.00000
  Rh2 Rh 0.16707 0.83293 0.50000 1.00000
  Rh3 Rh 0.83293 0.16707 0.50000 1.00000
  Rh4 Rh 0.23483 0.76517 0.00000 1.00000
  Rh5 Rh 0.76517 0.23483 0.00000 1.00000
  Rh6 Rh 0.46456 0.46456 0.64749 1.00000
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