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V4Cr2Re3

Alexandria ALEX

Alex-ID: agm005640468 · Space group: P-3m1 (#164)

Basic Information

Formula
V4Cr2Re3
Alex-ID
agm005640468
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
121.81
ų
Cell a
4.2550
Å
Cell b
4.2548
Å
Cell c
7.7693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Cr2Re3
V
4.00 · 44.4%
Cr
2.00 · 22.2%
Re
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.2482
eV/atom
Corrected total energy
-95.2988
eV
Raw total energy
-95.2988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

V7Re5 Cr VRe

Computed at

2023-06-29 05:56:15.427969

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: agm005640468).

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 agm005640468
data_agm005640468
_cell_length_a     4.25497
_cell_length_b     4.25485
_cell_length_c     7.76932
_cell_angle_alpha  90.00003
_cell_angle_beta   89.99995
_cell_angle_gamma  59.99885
_cell_volume       121.81185
_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 0.66665 0.66669 0.89062 1.00000
  V2 V 0.00001 0.99999 0.32759 1.00000
  V3 V 0.99999 0.00001 0.67241 1.00000
  V4 V 0.33335 0.33331 0.10938 1.00000
  Cr1 Cr 0.33332 0.33337 0.77816 1.00000
  Cr2 Cr 0.66668 0.66663 0.22184 1.00000
  Re1 Re 0.33332 0.33336 0.44413 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  Re3 Re 0.66668 0.66664 0.55587 1.00000
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