Navigation

HEAS Data Platform · Materials Science Database

Zr7Nb2

Alexandria ALEX

Alex-ID: agm009907149 · Space group: C2/m (#12)

Basic Information

Formula
Zr7Nb2
Alex-ID
agm009907149
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.19
ų
Cell a
7.7274
Å
Cell b
7.7274
Å
Cell c
8.0179
Å
α angle
73.16
°
β angle
73.16
°
γ angle
25.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Nb2
Zr
7.00 · 77.8%
Nb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
0.0615
eV/atom
Corrected total energy
-79.4233
eV
Raw total energy
-79.4233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
13.1121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_131_spg2

Decomposition

ZrNb17 Zr

Computed at

2024-04-06 15:20:14

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: agm009907149).

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 agm009907149
data_agm009907149
_cell_length_a     7.72736
_cell_length_b     7.72736
_cell_length_c     8.01792
_cell_angle_alpha  73.16343
_cell_angle_beta   73.16343
_cell_angle_gamma  25.69221
_cell_volume       198.19209
_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 0.55804 0.55804 0.14503 1.00000
  Zr2 Zr 0.44196 0.44196 0.85497 1.00000
  Zr3 Zr 0.11515 0.11515 0.79596 1.00000
  Zr4 Zr 0.88485 0.88485 0.20404 1.00000
  Zr5 Zr 0.22185 0.22185 0.17968 1.00000
  Zr6 Zr 0.77815 0.77815 0.82032 1.00000
  Zr7 Zr 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.67864 0.67864 0.48946 1.00000
  Nb2 Nb 0.32136 0.32136 0.51054 1.00000
Get direct link