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V2GaRh9

Alexandria ALEX

Alex-ID: agm055100642 · Space group: P4/mmm (#123)

Basic Information

Formula
V2GaRh9
Alex-ID
agm055100642
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
167.62
ų
Cell a
3.8198
Å
Cell b
3.8198
Å
Cell c
11.4877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2GaRh9
V
2.00 · 16.7%
Ga
1.00 · 8.3%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.3732
eV/atom
Corrected total energy
-91.9082
eV
Raw total energy
-91.9082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_118_spg10

Decomposition

V4GaRh15 VRh5 Ga3Rh5

Computed at

2024-11-03 05:59:30.603058

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: agm055100642).

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 agm055100642
data_agm055100642
_cell_length_a     3.81982
_cell_length_b     3.81982
_cell_length_c     11.48771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.61753
_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 0.32825 1.00000
  V2 V 0.50000 0.50000 0.67175 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.33645 1.00000
  Rh3 Rh 0.00000 0.00000 0.66355 1.00000
  Rh4 Rh 0.00000 0.50000 0.17271 1.00000
  Rh5 Rh 0.00000 0.50000 0.50000 1.00000
  Rh6 Rh 0.00000 0.50000 0.82729 1.00000
  Rh7 Rh 0.50000 0.00000 0.17271 1.00000
  Rh8 Rh 0.50000 0.00000 0.50000 1.00000
  Rh9 Rh 0.50000 0.00000 0.82729 1.00000
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