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Zr5Ti2Nb5

Alexandria ALEX

Alex-ID: agm040595286 · Space group: C2/m (#12)

Basic Information

Formula
Zr5Ti2Nb5
Alex-ID
agm040595286
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.70
ų
Cell a
7.6795
Å
Cell b
7.6795
Å
Cell c
8.3819
Å
α angle
55.69
°
β angle
55.69
°
γ angle
37.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Ti2Nb5
Zr
5.00 · 41.7%
Ti
2.00 · 16.7%
Nb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
0.0584
eV/atom
Corrected total energy
-108.1784
eV
Raw total energy
-108.1784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_304_spg2

Decomposition

TiNb7 Zr Ti

Computed at

2024-10-22 03:07:07.617642

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: agm040595286).

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 agm040595286
data_agm040595286
_cell_length_a     7.67951
_cell_length_b     7.67951
_cell_length_c     8.38186
_cell_angle_alpha  55.69030
_cell_angle_beta   55.69030
_cell_angle_gamma  37.08948
_cell_volume       239.69640
_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 0.08597 0.08597 0.25250 1.00000
  Zr2 Zr 0.74253 0.74253 0.24560 1.00000
  Zr3 Zr 0.25747 0.25747 0.75440 1.00000
  Zr4 Zr 0.91403 0.91403 0.74750 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.17764 0.17764 0.50050 1.00000
  Ti2 Ti 0.82236 0.82236 0.49950 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.58303 0.58303 0.73996 1.00000
  Nb3 Nb 0.65024 0.65024 0.99425 1.00000
  Nb4 Nb 0.34976 0.34976 0.00575 1.00000
  Nb5 Nb 0.41697 0.41697 0.26004 1.00000
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