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Zr2NbRe3

Alexandria ALEX

Alex-ID: agm040461489 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zr2NbRe3
Alex-ID
agm040461489
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.62
ų
Cell a
5.3989
Å
Cell b
5.3989
Å
Cell c
5.3989
Å
α angle
59.35
°
β angle
59.35
°
γ angle
59.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NbRe3
Zr
2.00 · 33.3%
Nb
1.00 · 16.7%
Re
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.3135
eV/atom
Corrected total energy
-66.3913
eV
Raw total energy
-66.3913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Nb2Re Zr21Re25 ZrRe2

Computed at

2025-01-07 06:36:03

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: agm040461489).

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 agm040461489
data_agm040461489
_cell_length_a     5.39893
_cell_length_b     5.39893
_cell_length_c     5.39893
_cell_angle_alpha  59.34603
_cell_angle_beta   59.34603
_cell_angle_gamma  59.34603
_cell_volume       109.62118
_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 0.37739 0.37739 0.37739 1.00000
  Zr2 Zr 0.62261 0.62261 0.62261 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Re3 Re 0.00000 0.50000 0.00000 1.00000
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