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VCr2PtRh5

Alexandria ALEX

Alex-ID: agm005176008 · Space group: I4/mcm (#140)

Basic Information

Formula
VCr2PtRh5
Alex-ID
agm005176008
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
260.51
ų
Cell a
5.8459
Å
Cell b
5.8459
Å
Cell c
8.6716
Å
α angle
109.70
°
β angle
109.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCr2PtRh5
V
2.00 · 11.1%
Cr
4.00 · 22.2%
Pt
2.00 · 11.1%
Rh
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4299
eV/atom
Formation energy
0.1572
eV/atom
Corrected total energy
-139.5916
eV
Raw total energy
-139.5916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
25.7551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

CrRh2 VRh3 Cr3Pt2Rh3 Cr

Computed at

2023-01-19 15:37:09.604187

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: agm005176008).

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 agm005176008
data_agm005176008
_cell_length_a     5.84594
_cell_length_b     5.84594
_cell_length_c     8.67162
_cell_angle_alpha  109.69864
_cell_angle_beta   109.69864
_cell_angle_gamma  90.00000
_cell_volume       260.51469
_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
  Cr1 Cr 0.11466 0.38534 0.00000 1.00000
  Cr2 Cr 0.61466 0.11466 0.00000 1.00000
  Cr3 Cr 0.38534 0.88534 1.00000 1.00000
  Cr4 Cr 0.88534 0.61466 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.90052 0.40052 0.26742 1.00000
  Rh2 Rh 0.63311 0.13311 0.73258 1.00000
  Rh3 Rh 0.09948 0.59948 0.73258 1.00000
  Rh4 Rh 0.13311 0.09948 0.73258 1.00000
  Rh5 Rh 0.59948 0.63311 0.73258 1.00000
  Rh6 Rh 0.86689 0.90052 0.26742 1.00000
  Rh7 Rh 0.40052 0.36689 0.26742 1.00000
  Rh8 Rh 0.36689 0.86689 0.26742 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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