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VCo(PtRh)2

Alexandria ALEX

Alex-ID: agm004746567 · Space group: P2_1/m (#11)

Basic Information

Formula
VCo(PtRh)2
Alex-ID
agm004746567
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
173.45
ų
Cell a
5.2133
Å
Cell b
4.9052
Å
Cell c
6.8761
Å
α angle
99.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCo(PtRh)2
V
2.00 · 16.7%
Co
2.00 · 16.7%
Pt
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2779
eV/atom
Formation energy
-0.0420
eV/atom
Corrected total energy
-86.7461
eV
Raw total energy
-86.7461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.0094
Total magnetisation
3.2201
μB

Additional Information

Prototype ID

ABC2D2_305_spg11

Decomposition

VPtRh2 VPt2Rh3 Co3Pt VCoPt4

Computed at

2022-07-12 05:28:48.394140

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: agm004746567).

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 agm004746567
data_agm004746567
_cell_length_a     5.21329
_cell_length_b     4.90516
_cell_length_c     6.87605
_cell_angle_alpha  99.43785
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.45478
_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 0.75000 0.28295 0.85232 1.00000
  V2 V 0.25000 0.71705 0.14768 1.00000
  Co1 Co 0.25000 0.32817 0.88980 1.00000
  Co2 Co 0.75000 0.67183 0.11020 1.00000
  Pt1 Pt 0.50155 0.19596 0.18373 1.00000
  Pt2 Pt 0.99845 0.19596 0.18373 1.00000
  Pt3 Pt 0.00155 0.80404 0.81627 1.00000
  Pt4 Pt 0.49845 0.80404 0.81627 1.00000
  Rh1 Rh 0.25000 0.11703 0.54959 1.00000
  Rh2 Rh 0.25000 0.59570 0.45759 1.00000
  Rh3 Rh 0.75000 0.88297 0.45041 1.00000
  Rh4 Rh 0.75000 0.40430 0.54241 1.00000
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