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V2Fe3Rh4

Alexandria ALEX

Alex-ID: agm005665250 · Space group: P-1 (#2)

Basic Information

Formula
V2Fe3Rh4
Alex-ID
agm005665250
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
243.19
ų
Cell a
5.3901
Å
Cell b
5.2771
Å
Cell c
9.9481
Å
α angle
77.05
°
β angle
116.74
°
γ angle
103.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Fe3Rh4
V
4.00 · 22.2%
Fe
6.00 · 33.3%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2620
eV/atom
Formation energy
-0.0094
eV/atom
Corrected total energy
-146.2317
eV
Raw total energy
-146.2317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
18.3641
Total magnetisation
11.7909
μB

Additional Information

Prototype ID

A2B3C4_1194_spg2

Decomposition

VFe7 V2FeRh3 VRh3

Computed at

2023-06-29 06:35:41.330340

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: agm005665250).

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 agm005665250
data_agm005665250
_cell_length_a     5.39014
_cell_length_b     5.27712
_cell_length_c     9.94814
_cell_angle_alpha  77.04592
_cell_angle_beta   116.74396
_cell_angle_gamma  103.77430
_cell_volume       243.18733
_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 0.33012 0.15360 0.43012 1.00000
  V2 V 0.13294 0.59092 0.81097 1.00000
  V3 V 0.66988 0.84640 0.56988 1.00000
  V4 V 0.86706 0.40908 0.18903 1.00000
  Fe1 Fe 0.01428 0.94525 0.22279 1.00000
  Fe2 Fe 0.57681 0.77695 0.01516 1.00000
  Fe3 Fe 0.98572 0.05475 0.77721 1.00000
  Fe4 Fe 0.42319 0.22305 0.98484 1.00000
  Fe5 Fe 0.28814 0.61408 0.38228 1.00000
  Fe6 Fe 0.71186 0.38592 0.61772 1.00000
  Rh1 Rh 0.58519 0.93127 0.26241 1.00000
  Rh2 Rh 0.08835 0.76199 0.02726 1.00000
  Rh3 Rh 0.41481 0.06873 0.73759 1.00000
  Rh4 Rh 0.91165 0.23801 0.97274 1.00000
  Rh5 Rh 0.93729 0.25680 0.47219 1.00000
  Rh6 Rh 0.58333 0.59445 0.78994 1.00000
  Rh7 Rh 0.06271 0.74320 0.52781 1.00000
  Rh8 Rh 0.41667 0.40555 0.21006 1.00000
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