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HEAS Data Platform · Materials Science Database

V3Fe3Rh

Alexandria ALEX

Alex-ID: agm005993450 · Space group: Cmmm (#65)

Basic Information

Formula
V3Fe3Rh
Alex-ID
agm005993450
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
176.19
ų
Cell a
5.7332
Å
Cell b
5.7332
Å
Cell c
5.3631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Fe3Rh
V
6.00 · 42.9%
Fe
6.00 · 42.9%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2509
eV/atom
Formation energy
0.0299
eV/atom
Corrected total energy
-119.7724
eV
Raw total energy
-119.7724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
12.9843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

VFe3 V3Rh VRh

Computed at

2023-08-06 21:09:42.585738

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: agm005993450).

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 agm005993450
data_agm005993450
_cell_length_a     5.73319
_cell_length_b     5.73319
_cell_length_c     5.36312
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  91.89169
_cell_volume       176.18684
_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 0.23963 0.23963 0.50000 1.00000
  V2 V 0.28696 0.71304 0.50000 1.00000
  V3 V 0.71304 0.28696 0.50000 1.00000
  V4 V 0.23627 0.76373 1.00000 1.00000
  V5 V 0.76373 0.23627 0.00000 1.00000
  V6 V 0.76037 0.76037 0.50000 1.00000
  Fe1 Fe 1.00000 1.00000 0.74902 1.00000
  Fe2 Fe 0.50000 0.00000 0.25298 1.00000
  Fe3 Fe 0.00000 0.50000 0.25298 1.00000
  Fe4 Fe 0.50000 1.00000 0.74702 1.00000
  Fe5 Fe 1.00000 0.50000 0.74702 1.00000
  Fe6 Fe 0.00000 0.00000 0.25098 1.00000
  Rh1 Rh 0.33478 0.33478 1.00000 1.00000
  Rh2 Rh 0.66522 0.66522 0.00000 1.00000
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