Navigation

HEAS Data Platform · Materials Science Database

V4GaRh7

Alexandria ALEX

Alex-ID: agm003667024 · Space group: C2/m (#12)

Basic Information

Formula
V4GaRh7
Alex-ID
agm003667024
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.29
ų
Cell a
4.4810
Å
Cell b
7.4144
Å
Cell c
6.2480
Å
α angle
80.28
°
β angle
68.99
°
γ angle
72.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4GaRh7
V
4.00 · 33.3%
Ga
1.00 · 8.3%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3524
eV/atom
Formation energy
-0.0896
eV/atom
Corrected total energy
-92.0388
eV
Raw total energy
-92.0387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
11.4927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

V5GaRh6 VGaRh2 VRh3

Computed at

2022-04-20 16:24:53.014773

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: agm003667024).

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 agm003667024
data_agm003667024
_cell_length_a     4.48098
_cell_length_b     7.41444
_cell_length_c     6.24800
_cell_angle_alpha  80.27703
_cell_angle_beta   68.98618
_cell_angle_gamma  72.41146
_cell_volume       184.29078
_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 0.58314 0.20977 0.62395 1.00000
  V2 V 0.41686 0.79023 0.37605 1.00000
  V3 V 0.71579 0.65630 0.91212 1.00000
  V4 V 0.28421 0.34370 0.08788 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.78611 0.86218 0.56559 1.00000
  Rh2 Rh 0.21389 0.13782 0.43441 1.00000
  Rh3 Rh 0.07806 0.66871 0.17516 1.00000
  Rh4 Rh 0.92194 0.33129 0.82484 1.00000
  Rh5 Rh 0.35601 0.57789 0.71010 1.00000
  Rh6 Rh 0.50000 0.00000 0.00000 1.00000
  Rh7 Rh 0.64399 0.42211 0.28990 1.00000
Get direct link