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V2Pt3Rh

Alexandria ALEX

Alex-ID: agm005604386 · Space group: Fmmm (#69)

Basic Information

Formula
V2Pt3Rh
Alex-ID
agm005604386
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
180.69
ų
Cell a
3.8852
Å
Cell b
3.8852
Å
Cell c
12.2793
Å
α angle
99.00
°
β angle
99.00
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Pt3Rh
V
4.00 · 33.3%
Pt
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
-0.3977
eV/atom
Corrected total energy
-92.4773
eV
Raw total energy
-92.4773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.2916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1413_spg141

Decomposition

VPtRh VPt2

Computed at

2023-08-25 07:37:50.923455

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: agm005604386).

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 agm005604386
data_agm005604386
_cell_length_a     3.88517
_cell_length_b     3.88517
_cell_length_c     12.27928
_cell_angle_alpha  99.00296
_cell_angle_beta   99.00294
_cell_angle_gamma  90.62117
_cell_volume       180.69318
_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 0.25000 0.50000 1.00000
  V2 V 0.25029 0.74971 0.00000 1.00000
  V3 V 0.25000 0.75000 0.50000 1.00000
  V4 V 0.74971 0.25029 1.00000 1.00000
  Pt1 Pt 0.32623 0.32623 0.15132 1.00000
  Pt2 Pt 0.17491 0.17491 0.84868 1.00000
  Pt3 Pt 0.67377 0.67377 0.84868 1.00000
  Pt4 Pt 0.82509 0.82509 0.15132 1.00000
  Pt5 Pt 0.17591 0.17591 0.35182 1.00000
  Pt6 Pt 0.82409 0.82409 0.64818 1.00000
  Rh1 Rh 0.67728 0.67728 0.35456 1.00000
  Rh2 Rh 0.32272 0.32272 0.64544 1.00000
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