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V2Pd6Rh

Alexandria ALEX

Alex-ID: agm005676026 · Space group: C2/m (#12)

Basic Information

Formula
V2Pd6Rh
Alex-ID
agm005676026
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.97
ų
Cell a
3.8035
Å
Cell b
6.1895
Å
Cell c
6.1988
Å
α angle
107.26
°
β angle
107.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Pd6Rh
V
2.00 · 22.2%
Pd
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.2230
eV/atom
Corrected total energy
-58.7524
eV
Raw total energy
-58.7524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

VPd5 VPd3 VRh3

Computed at

2023-07-09 20:09:42.390678

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: agm005676026).

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 agm005676026
data_agm005676026
_cell_length_a     3.80353
_cell_length_b     6.18947
_cell_length_c     6.19876
_cell_angle_alpha  107.26164
_cell_angle_beta   107.86634
_cell_angle_gamma  90.00000
_cell_volume       131.97004
_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 0.94394 0.18177 0.88788 1.00000
  V2 V 0.05606 0.81823 0.11212 1.00000
  Pd1 Pd 0.39663 0.83930 0.79325 1.00000
  Pd2 Pd 0.60337 0.16070 0.20675 1.00000
  Pd3 Pd 0.71707 0.83686 0.43413 1.00000
  Pd4 Pd 0.16274 0.50004 0.32548 1.00000
  Pd5 Pd 0.28293 0.16314 0.56587 1.00000
  Pd6 Pd 0.83726 0.49996 0.67452 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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