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Zr(TiNb)3

Alexandria ALEX

Alex-ID: agm050668043 · Space group: P6_3/m (#176)

Basic Information

Formula
Zr(TiNb)3
Alex-ID
agm050668043
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
261.70
ų
Cell a
7.9138
Å
Cell b
7.9138
Å
Cell c
4.8250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(TiNb)3
Zr
2.00 · 14.3%
Ti
6.00 · 42.9%
Nb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1589
eV/atom
Formation energy
0.1500
eV/atom
Corrected total energy
-122.7845
eV
Raw total energy
-122.7844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_7_spg176

Decomposition

TiNb7 Zr Ti

Computed at

2024-10-15 14:00:41.034293

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: agm050668043).

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 agm050668043
data_agm050668043
_cell_length_a     7.91381
_cell_length_b     7.91381
_cell_length_c     4.82498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       261.69628
_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 0.66667 0.33333 0.25000 1.00000
  Zr2 Zr 0.33333 0.66667 0.75000 1.00000
  Ti1 Ti 0.02527 0.22443 0.75000 1.00000
  Ti2 Ti 0.19916 0.97473 0.75000 1.00000
  Ti3 Ti 0.22443 0.19916 0.25000 1.00000
  Ti4 Ti 0.77557 0.80084 0.75000 1.00000
  Ti5 Ti 0.80084 0.02527 0.25000 1.00000
  Ti6 Ti 0.97473 0.77557 0.25000 1.00000
  Nb1 Nb 0.62783 0.07926 0.75000 1.00000
  Nb2 Nb 0.45143 0.37217 0.75000 1.00000
  Nb3 Nb 0.07926 0.45143 0.25000 1.00000
  Nb4 Nb 0.92074 0.54857 0.75000 1.00000
  Nb5 Nb 0.54857 0.62783 0.25000 1.00000
  Nb6 Nb 0.37217 0.92074 0.25000 1.00000
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