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VPtRh5W2

Alexandria ALEX

Alex-ID: agm005175970 · Space group: I4/mcm (#140)

Basic Information

Formula
VPtRh5W2
Alex-ID
agm005175970
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
296.03
ų
Cell a
7.3570
Å
Cell b
7.3570
Å
Cell c
7.5482
Å
α angle
119.17
°
β angle
119.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPtRh5W2
V
2.00 · 11.1%
Pt
2.00 · 11.1%
Rh
10.00 · 55.6%
W
4.00 · 22.2%

Energy & Stability

Energy above hull
0.7469
eV/atom
Formation energy
0.4127
eV/atom
Corrected total energy
-148.3118
eV
Raw total energy
-148.3118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0032
Total magnetisation
3.8114
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

VPtRh Rh2W

Computed at

2023-01-19 14:20:30.045226

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: agm005175970).

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 agm005175970
data_agm005175970
_cell_length_a     7.35698
_cell_length_b     7.35698
_cell_length_c     7.54822
_cell_angle_alpha  119.16537
_cell_angle_beta   119.16537
_cell_angle_gamma  90.00000
_cell_volume       296.02549
_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 0.25000 0.25000 0.50000 1.00000
  V2 V 0.75000 0.75000 0.50000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.92492 0.42492 0.26336 1.00000
  Rh2 Rh 0.66155 0.16155 0.73664 1.00000
  Rh3 Rh 0.07508 0.57508 0.73664 1.00000
  Rh4 Rh 0.16155 0.07508 0.73664 1.00000
  Rh5 Rh 0.57508 0.66155 0.73664 1.00000
  Rh6 Rh 0.83845 0.92492 0.26336 1.00000
  Rh7 Rh 0.42492 0.33845 0.26336 1.00000
  Rh8 Rh 0.33845 0.83845 0.26336 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
  W1 W 0.11521 0.38479 0.00000 1.00000
  W2 W 0.61521 0.11521 0.00000 1.00000
  W3 W 0.38479 0.88479 1.00000 1.00000
  W4 W 0.88479 0.61521 0.00000 1.00000
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