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Zr2Nb3

Alexandria ALEX

Alex-ID: agm013604740 · Space group: Cmcm (#63)

Basic Information

Formula
Zr2Nb3
Alex-ID
agm013604740
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
200.41
ų
Cell a
12.1612
Å
Cell b
12.1612
Å
Cell c
4.9257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
164.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Nb3
Zr
4.00 · 40.0%
Nb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
0.0380
eV/atom
Corrected total energy
-94.2306
eV
Raw total energy
-94.2306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_167_spg63

Decomposition

ZrNb17 Zr

Computed at

2024-10-23 00:55:38.540354

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: agm013604740).

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 agm013604740
data_agm013604740
_cell_length_a     12.16118
_cell_length_b     12.16118
_cell_length_c     4.92566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  164.03184
_cell_volume       200.40621
_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 0.45465 0.54535 0.25000 1.00000
  Zr2 Zr 0.54535 0.45465 0.75000 1.00000
  Zr3 Zr 0.15401 0.84599 0.75000 1.00000
  Zr4 Zr 0.84599 0.15401 0.25000 1.00000
  Nb1 Nb 0.93846 0.06154 0.75000 1.00000
  Nb2 Nb 0.65322 0.34678 0.25000 1.00000
  Nb3 Nb 0.24593 0.75407 0.25000 1.00000
  Nb4 Nb 0.75407 0.24593 0.75000 1.00000
  Nb5 Nb 0.34678 0.65322 0.75000 1.00000
  Nb6 Nb 0.06154 0.93846 0.25000 1.00000
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