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V13Re3

Alexandria ALEX

Alex-ID: agm005533239 · Space group: Amm2 (#38)

Basic Information

Formula
V13Re3
Alex-ID
agm005533239
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
218.42
ų
Cell a
6.0270
Å
Cell b
6.0270
Å
Cell c
6.0134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V13Re3
V
13.00 · 81.3%
Re
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.1838
eV/atom
Corrected total energy
-158.8269
eV
Raw total energy
-158.8269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
20.0357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B13_0_spg38

Decomposition

V4Re V

Computed at

2023-05-27 19:18:19.415216

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: agm005533239).

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 agm005533239
data_agm005533239
_cell_length_a     6.02704
_cell_length_b     6.02704
_cell_length_c     6.01342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.75358
_cell_volume       218.41994
_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 0.50019 0.00098 0.25026 1.00000
  V2 V 0.49824 0.50176 0.25069 1.00000
  V3 V 0.99902 0.49981 0.25026 1.00000
  V4 V 0.74982 0.75029 0.00000 1.00000
  V5 V 0.24971 0.25018 0.00000 1.00000
  V6 V 0.25133 0.74867 0.00000 1.00000
  V7 V 0.50019 0.00098 0.74974 1.00000
  V8 V 0.49824 0.50176 0.74931 1.00000
  V9 V 0.99902 0.49981 0.74974 1.00000
  V10 V 0.74968 0.25032 0.50000 1.00000
  V11 V 0.75101 0.74944 0.50000 1.00000
  V12 V 0.25056 0.24899 0.50000 1.00000
  V13 V 0.25326 0.74674 0.50000 1.00000
  Re1 Re 0.00214 0.99786 0.25156 1.00000
  Re2 Re 0.74545 0.25455 0.00000 1.00000
  Re3 Re 0.00214 0.99786 0.74844 1.00000
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