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VPt2Rh3

Alexandria ALEX

Alex-ID: agm017335844 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
VPt2Rh3
Alex-ID
agm017335844
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
86.48
ų
Cell a
6.1178
Å
Cell b
6.1178
Å
Cell c
3.8529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPt2Rh3
V
1.00 · 16.7%
Pt
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3342
eV/atom
Corrected total energy
-45.3544
eV
Raw total energy
-45.3544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
4.9026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

VPt2Rh3

Computed at

2024-09-25 06:16:02.632650

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: agm017335844).

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 agm017335844
data_agm017335844
_cell_length_a     6.11780
_cell_length_b     6.11780
_cell_length_c     3.85285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14848
_cell_volume       86.48462
_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 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.84162 0.15838 0.50000 1.00000
  Pt2 Pt 0.15838 0.84162 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.33683 0.66317 0.00000 1.00000
  Rh3 Rh 0.66317 0.33683 0.00000 1.00000
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