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Zr3Nb7

Alexandria ALEX

Alex-ID: agm013093530 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Nb7
Alex-ID
agm013093530
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.16
ų
Cell a
8.7509
Å
Cell b
8.7509
Å
Cell c
6.9774
Å
α angle
77.61
°
β angle
77.61
°
γ angle
22.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Nb7
Zr
3.00 · 30.0%
Nb
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
0.0350
eV/atom
Corrected total energy
-95.7823
eV
Raw total energy
-95.7823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_357_spg12

Decomposition

ZrNb17 Zr

Computed at

2024-10-23 00:59:21.321312

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: agm013093530).

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 agm013093530
data_agm013093530
_cell_length_a     8.75087
_cell_length_b     8.75087
_cell_length_c     6.97736
_cell_angle_alpha  77.60899
_cell_angle_beta   77.60899
_cell_angle_gamma  22.10093
_cell_volume       196.16489
_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
  Zr2 Zr 0.19552 0.19552 0.89478 1.00000
  Zr3 Zr 0.80448 0.80448 0.10522 1.00000
  Nb1 Nb 0.80165 0.80165 0.58832 1.00000
  Nb2 Nb 0.19835 0.19835 0.41168 1.00000
  Nb3 Nb 0.59860 0.59860 0.67584 1.00000
  Nb4 Nb 0.40140 0.40140 0.32416 1.00000
  Nb5 Nb 0.39855 0.39855 0.77816 1.00000
  Nb6 Nb 0.60145 0.60145 0.22184 1.00000
  Nb7 Nb 0.00000 0.00000 0.50000 1.00000
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