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VGaRh6

Alexandria ALEX

Alex-ID: agm003774166 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
VGaRh6
Alex-ID
agm003774166
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.95
ų
Cell a
4.5586
Å
Cell b
4.5586
Å
Cell c
6.8921
Å
α angle
72.72
°
β angle
72.72
°
γ angle
72.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGaRh6
V
1.00 · 12.5%
Ga
1.00 · 12.5%
Rh
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4529
eV/atom
Formation energy
0.0830
eV/atom
Corrected total energy
-55.5923
eV
Raw total energy
-55.5923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
10.0772
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6_225_spg12

Decomposition

V4GaRh15 VRh5 Ga3Rh5

Computed at

2022-04-20 07:41:54.142450

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: agm003774166).

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 agm003774166
data_agm003774166
_cell_length_a     4.55862
_cell_length_b     4.55862
_cell_length_c     6.89207
_cell_angle_alpha  72.71776
_cell_angle_beta   72.71776
_cell_angle_gamma  72.42740
_cell_volume       126.94743
_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 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.05457 0.52163 0.30264 1.00000
  Rh2 Rh 0.52163 0.05457 0.30264 1.00000
  Rh3 Rh 0.47837 0.94543 0.69736 1.00000
  Rh4 Rh 0.94543 0.47837 0.69736 1.00000
  Rh5 Rh 0.36576 0.36576 0.92267 1.00000
  Rh6 Rh 0.63424 0.63424 0.07733 1.00000
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