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Zr3V8Re

Alexandria ALEX

Alex-ID: agm003587296 · Space group: R3m (#160)

Basic Information

Formula
Zr3V8Re
Alex-ID
agm003587296
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
190.07
ų
Cell a
5.0815
Å
Cell b
5.0815
Å
Cell c
8.9918
Å
α angle
73.59
°
β angle
73.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3V8Re
Zr
3.00 · 25.0%
V
8.00 · 66.7%
Re
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.0124
eV/atom
Corrected total energy
-111.1903
eV
Raw total energy
-111.1903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8190
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Zr2V3Re Zr V

Computed at

2022-04-03 22:50:51.590731

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: agm003587296).

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 agm003587296
data_agm003587296
_cell_length_a     5.08152
_cell_length_b     5.08152
_cell_length_c     8.99181
_cell_angle_alpha  73.58670
_cell_angle_beta   73.58670
_cell_angle_gamma  60.00000
_cell_volume       190.07419
_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 0.37505 0.37505 0.87486 1.00000
  Zr2 Zr 0.99777 0.99777 0.00668 1.00000
  Zr3 Zr 0.50191 0.50191 0.49426 1.00000
  V1 V 0.93196 0.43560 0.19683 1.00000
  V2 V 0.44386 0.93947 0.67721 1.00000
  V3 V 0.43560 0.43560 0.19683 1.00000
  V4 V 0.93947 0.93947 0.67721 1.00000
  V5 V 0.18871 0.18871 0.43387 1.00000
  V6 V 0.68525 0.68525 0.94424 1.00000
  V7 V 0.43560 0.93196 0.19683 1.00000
  V8 V 0.93947 0.44386 0.67721 1.00000
  Re1 Re 0.87534 0.87534 0.37398 1.00000
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