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ZrNb2Re3

Alexandria ALEX

Alex-ID: agm039001047 · Space group: P-3m1 (#164)

Basic Information

Formula
ZrNb2Re3
Alex-ID
agm039001047
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
101.64
ų
Cell a
4.5741
Å
Cell b
4.5741
Å
Cell c
5.6097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb2Re3
Zr
1.00 · 16.7%
Nb
2.00 · 33.3%
Re
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.2545
eV/atom
Corrected total energy
-67.5587
eV
Raw total energy
-67.5587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0214
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Nb2Re ZrRe2

Computed at

2025-04-13 18:16:56

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: agm039001047).

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 agm039001047
data_agm039001047
_cell_length_a     4.57407
_cell_length_b     4.57407
_cell_length_c     5.60972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       101.64297
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.66667 0.33333 0.33408 1.00000
  Nb2 Nb 0.33333 0.66667 0.66592 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.66667 0.33333 0.82732 1.00000
  Re3 Re 0.33333 0.66667 0.17268 1.00000
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