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V2Rh5

Alexandria ALEX

Alex-ID: agm007823969 · Space group: C2/m (#12)

Basic Information

Formula
V2Rh5
Alex-ID
agm007823969
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.23
ų
Cell a
4.6871
Å
Cell b
4.6871
Å
Cell c
6.0536
Å
α angle
82.08
°
β angle
82.08
°
γ angle
47.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Rh5
V
2.00 · 28.6%
Rh
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.3022
eV/atom
Corrected total energy
-57.1101
eV
Raw total energy
-57.1101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_23_spg12

Decomposition

VRh3 VRh

Computed at

2024-03-08 17:07:24.988838

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: agm007823969).

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 agm007823969
data_agm007823969
_cell_length_a     4.68711
_cell_length_b     4.68711
_cell_length_c     6.05358
_cell_angle_alpha  82.07584
_cell_angle_beta   82.07584
_cell_angle_gamma  47.69412
_cell_volume       97.23160
_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 0.07237 0.07237 0.28141 1.00000
  V2 V 0.92763 0.92763 0.71859 1.00000
  Rh1 Rh 0.36077 0.36077 0.42966 1.00000
  Rh2 Rh 0.63923 0.63923 0.57034 1.00000
  Rh3 Rh 0.21357 0.21357 0.85835 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Rh5 Rh 0.78643 0.78643 0.14165 1.00000
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