Navigation

HEAS Data Platform · Materials Science Database

V(Cr2Re)2

Alexandria ALEX

Alex-ID: agm006048635 · Space group: P1 (#1)

Basic Information

Formula
V(Cr2Re)2
Alex-ID
agm006048635
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
182.96
ų
Cell a
4.8942
Å
Cell b
7.1616
Å
Cell c
6.6485
Å
α angle
122.06
°
β angle
79.03
°
γ angle
112.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(Cr2Re)2
V
2.00 · 14.3%
Cr
8.00 · 57.1%
Re
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2302
eV/atom
Formation energy
0.1165
eV/atom
Corrected total energy
-143.3859
eV
Raw total energy
-143.3859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
13.8292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3511_spg1

Decomposition

Cr7Re6 Cr VRe

Computed at

2023-10-16 14:18:43

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: agm006048635).

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 agm006048635
data_agm006048635
_cell_length_a     4.89424
_cell_length_b     7.16158
_cell_length_c     6.64847
_cell_angle_alpha  122.05937
_cell_angle_beta   79.03043
_cell_angle_gamma  112.11130
_cell_volume       182.95612
_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 0.35466 0.71510 0.51142 1.00000
  V2 V 0.09316 0.88641 0.03486 1.00000
  Cr1 Cr 0.91376 0.25516 0.35682 1.00000
  Cr2 Cr 0.07834 0.35093 0.03699 1.00000
  Cr3 Cr 0.83791 0.03043 0.55516 1.00000
  Cr4 Cr 0.39016 0.12375 0.42796 1.00000
  Cr5 Cr 0.79639 0.63666 0.64328 1.00000
  Cr6 Cr 0.63825 0.00170 0.93758 1.00000
  Cr7 Cr 0.96147 0.69831 0.29892 1.00000
  Cr8 Cr 0.22133 0.04653 0.75769 1.00000
  Re1 Re 0.68678 0.38488 0.83935 1.00000
  Re2 Re 0.48877 0.35545 0.22836 1.00000
  Re3 Re 0.24474 0.49741 0.73166 1.00000
  Re4 Re 0.54428 0.76729 0.13995 1.00000
Get direct link