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V4Pt3Rh2

Alexandria ALEX

Alex-ID: agm005665322 · Space group: C2/c (#15)

Basic Information

Formula
V4Pt3Rh2
Alex-ID
agm005665322
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
260.62
ų
Cell a
7.3461
Å
Cell b
6.0038
Å
Cell c
6.0038
Å
α angle
96.29
°
β angle
84.65
°
γ angle
84.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Pt3Rh2
V
8.00 · 44.4%
Pt
6.00 · 33.3%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
-0.3380
eV/atom
Corrected total energy
-144.9673
eV
Raw total energy
-144.9673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
19.0901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_610_spg15

Decomposition

V6Pt5Rh VPtRh VRh3

Computed at

2023-06-29 06:25:40.517739

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: agm005665322).

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 agm005665322
data_agm005665322
_cell_length_a     7.34610
_cell_length_b     6.00378
_cell_length_c     6.00382
_cell_angle_alpha  96.28834
_cell_angle_beta   84.65043
_cell_angle_gamma  84.65033
_cell_volume       260.61961
_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 0.43514 0.90825 0.17478 1.00000
  V2 V 0.06486 0.82522 0.09175 1.00000
  V3 V 0.56486 0.09175 0.82522 1.00000
  V4 V 0.93514 0.17478 0.90825 1.00000
  V5 V 0.07478 0.15413 0.43667 1.00000
  V6 V 0.42522 0.56333 0.84587 1.00000
  V7 V 0.92522 0.84587 0.56333 1.00000
  V8 V 0.57478 0.43667 0.15413 1.00000
  Pt1 Pt 0.74706 0.07014 0.26098 1.00000
  Pt2 Pt 0.75294 0.73902 0.92986 1.00000
  Pt3 Pt 0.25294 0.92986 0.73902 1.00000
  Pt4 Pt 0.24706 0.26098 0.07014 1.00000
  Pt5 Pt 0.25000 0.63501 0.36499 1.00000
  Pt6 Pt 0.75000 0.36499 0.63501 1.00000
  Rh1 Rh 0.40692 0.24700 0.49879 1.00000
  Rh2 Rh 0.09308 0.50121 0.75300 1.00000
  Rh3 Rh 0.59308 0.75300 0.50121 1.00000
  Rh4 Rh 0.90692 0.49879 0.24700 1.00000
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