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V2CuPt5Rh

Alexandria ALEX

Alex-ID: agm005175906 · Space group: I4/mcm (#140)

Basic Information

Formula
V2CuPt5Rh
Alex-ID
agm005175906
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
284.63
ų
Cell a
7.2577
Å
Cell b
7.2577
Å
Cell c
7.4523
Å
α angle
119.14
°
β angle
119.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CuPt5Rh
V
4.00 · 22.2%
Cu
2.00 · 11.1%
Pt
10.00 · 55.6%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.5270
eV/atom
Formation energy
0.1236
eV/atom
Corrected total energy
-118.1529
eV
Raw total energy
-118.1529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5042
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

VPtRh2 CuPt VPt2 VCuPt6

Computed at

2023-01-19 14:01:29.926393

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: agm005175906).

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 agm005175906
data_agm005175906
_cell_length_a     7.25765
_cell_length_b     7.25765
_cell_length_c     7.45231
_cell_angle_alpha  119.13962
_cell_angle_beta   119.13962
_cell_angle_gamma  90.00000
_cell_volume       284.63302
_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 0.10137 0.39863 0.00000 1.00000
  V2 V 0.60137 0.10137 1.00000 1.00000
  V3 V 0.39863 0.89863 0.00000 1.00000
  V4 V 0.89863 0.60137 0.00000 1.00000
  Cu1 Cu 0.25000 0.25000 0.50000 1.00000
  Cu2 Cu 0.75000 0.75000 0.50000 1.00000
  Pt1 Pt 0.91841 0.41841 0.25897 1.00000
  Pt2 Pt 0.65944 0.15944 0.74103 1.00000
  Pt3 Pt 0.08159 0.58159 0.74103 1.00000
  Pt4 Pt 0.15944 0.08159 0.74103 1.00000
  Pt5 Pt 0.58159 0.65944 0.74103 1.00000
  Pt6 Pt 0.84056 0.91841 0.25897 1.00000
  Pt7 Pt 0.41841 0.34056 0.25897 1.00000
  Pt8 Pt 0.34056 0.84056 0.25897 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
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