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Zr3TiNb6

Alexandria ALEX

Alex-ID: agm058564482 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Zr3TiNb6
Alex-ID
agm058564482
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
388.84
ų
Cell a
4.7388
Å
Cell b
8.3698
Å
Cell c
10.1603
Å
α angle
74.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3TiNb6
Zr
6.00 · 30.0%
Ti
2.00 · 10.0%
Nb
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
0.0708
eV/atom
Corrected total energy
-186.5003
eV
Raw total energy
-186.5003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
34.3121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_322_spg11

Decomposition

TiNb7 Zr Ti

Computed at

2024-10-22 04:44:57.321006

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: agm058564482).

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 agm058564482
data_agm058564482
_cell_length_a     4.73883
_cell_length_b     8.36978
_cell_length_c     10.16025
_cell_angle_alpha  74.77353
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       388.83911
_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 0.75000 0.05461 0.09205 1.00000
  Zr2 Zr 0.25000 0.94539 0.90795 1.00000
  Zr3 Zr 0.75000 0.84579 0.70461 1.00000
  Zr4 Zr 0.25000 0.15421 0.29539 1.00000
  Zr5 Zr 0.75000 0.24320 0.49439 1.00000
  Zr6 Zr 0.25000 0.75680 0.50561 1.00000
  Ti1 Ti 0.75000 0.45610 0.89998 1.00000
  Ti2 Ti 0.25000 0.54390 0.10002 1.00000
  Nb1 Nb 0.75000 0.93261 0.38320 1.00000
  Nb2 Nb 0.25000 0.06739 0.61680 1.00000
  Nb3 Nb 0.75000 0.64139 0.29916 1.00000
  Nb4 Nb 0.25000 0.35861 0.70084 1.00000
  Nb5 Nb 0.75000 0.16899 0.79097 1.00000
  Nb6 Nb 0.25000 0.83101 0.20903 1.00000
  Nb7 Nb 0.75000 0.72805 0.01380 1.00000
  Nb8 Nb 0.25000 0.27195 0.98620 1.00000
  Nb9 Nb 0.75000 0.36743 0.18829 1.00000
  Nb10 Nb 0.25000 0.63257 0.81171 1.00000
  Nb11 Nb 0.75000 0.54160 0.59760 1.00000
  Nb12 Nb 0.25000 0.45840 0.40240 1.00000
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