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V2(PdRh)3

Alexandria ALEX

Alex-ID: agm008940901 · Space group: Pmmm (#47)

Basic Information

Formula
V2(PdRh)3
Alex-ID
agm008940901
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
114.12
ų
Cell a
3.7801
Å
Cell b
3.8539
Å
Cell c
7.8337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2(PdRh)3
V
2.00 · 25.0%
Pd
3.00 · 37.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.2571
eV/atom
Corrected total energy
-57.9268
eV
Raw total energy
-57.9268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.5528
Total magnetisation
0.2017
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

VPd3 VRh3

Computed at

2024-05-05 22:16:59.049422

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: agm008940901).

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 agm008940901
data_agm008940901
_cell_length_a     3.78011
_cell_length_b     3.85390
_cell_length_c     7.83370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.12242
_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 0.00000 0.00000 0.75568 1.00000
  V2 V 0.00000 0.00000 0.24432 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.75080 1.00000
  Rh2 Rh 0.50000 0.50000 0.24920 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
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