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Zr2VRe3

Alexandria ALEX

Alex-ID: agm003211971 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Zr2VRe3
Alex-ID
agm003211971
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
208.48
ų
Cell a
5.3166
Å
Cell b
5.3166
Å
Cell c
8.5167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2VRe3
Zr
4.00 · 33.3%
V
2.00 · 16.7%
Re
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.3787
eV/atom
Corrected total energy
-131.6623
eV
Raw total energy
-131.6623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Zr2VRe3

Computed at

2021-12-04 17:27:44.089408

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: agm003211971).

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 agm003211971
data_agm003211971
_cell_length_a     5.31659
_cell_length_b     5.31659
_cell_length_c     8.51667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       208.48148
_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
  Zr1 Zr 0.33333 0.66667 0.43796 1.00000
  Zr2 Zr 0.66667 0.33333 0.56204 1.00000
  Zr3 Zr 0.66667 0.33333 0.93796 1.00000
  Zr4 Zr 0.33333 0.66667 0.06204 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.83103 0.16897 0.25000 1.00000
  Re2 Re 0.83103 0.66205 0.25000 1.00000
  Re3 Re 0.33795 0.16897 0.25000 1.00000
  Re4 Re 0.16897 0.83103 0.75000 1.00000
  Re5 Re 0.16897 0.33795 0.75000 1.00000
  Re6 Re 0.66205 0.83103 0.75000 1.00000
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