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V5(PtRh2)2

Alexandria ALEX

Alex-ID: agm005671633 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
V5(PtRh2)2
Alex-ID
agm005671633
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
313.23
ų
Cell a
2.7671
Å
Cell b
6.8031
Å
Cell c
16.6393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5(PtRh2)2
V
10.00 · 45.5%
Pt
4.00 · 18.2%
Rh
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.3929
eV/atom
Corrected total energy
-182.9925
eV
Raw total energy
-182.9925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6303
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B4C5_817_spg55

Decomposition

V2PtRh VRh3 VRh

Computed at

2023-06-22 17:52:08.598768

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: agm005671633).

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 agm005671633
data_agm005671633
_cell_length_a     2.76707
_cell_length_b     6.80315
_cell_length_c     16.63926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.22984
_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 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.24417 0.19616 1.00000
  V4 V 0.00000 0.75583 0.80384 1.00000
  V5 V 0.00000 0.74417 0.30384 1.00000
  V6 V 0.00000 0.25583 0.69616 1.00000
  V7 V 0.00000 0.32278 0.43102 1.00000
  V8 V 0.00000 0.67722 0.56898 1.00000
  V9 V 0.00000 0.82278 0.06898 1.00000
  V10 V 0.00000 0.17722 0.93102 1.00000
  Pt1 Pt 0.50000 0.42570 0.30365 1.00000
  Pt2 Pt 0.50000 0.57430 0.69635 1.00000
  Pt3 Pt 0.50000 0.92570 0.19635 1.00000
  Pt4 Pt 0.50000 0.07430 0.80365 1.00000
  Rh1 Rh 0.50000 0.33106 0.55981 1.00000
  Rh2 Rh 0.50000 0.66894 0.44019 1.00000
  Rh3 Rh 0.50000 0.83106 0.94019 1.00000
  Rh4 Rh 0.50000 0.16894 0.05981 1.00000
  Rh5 Rh 0.50000 0.45762 0.86155 1.00000
  Rh6 Rh 0.50000 0.54238 0.13845 1.00000
  Rh7 Rh 0.50000 0.95762 0.63845 1.00000
  Rh8 Rh 0.50000 0.04238 0.36155 1.00000
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