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ZrTi3Nb5

Alexandria ALEX

Alex-ID: agm050865254 · Space group: P6_3/mcm (#193)

Basic Information

Formula
ZrTi3Nb5
Alex-ID
agm050865254
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
332.92
ų
Cell a
8.3795
Å
Cell b
8.3795
Å
Cell c
5.4748
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi3Nb5
Zr
2.00 · 11.1%
Ti
6.00 · 33.3%
Nb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
0.1200
eV/atom
Corrected total energy
-163.0035
eV
Raw total energy
-163.0035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_541_spg12

Decomposition

TiNb7 Zr Ti

Computed at

2024-10-22 03:15:32.305156

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: agm050865254).

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 agm050865254
data_agm050865254
_cell_length_a     8.37953
_cell_length_b     8.37953
_cell_length_c     5.47478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       332.91764
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.33342 0.00000 0.25000 1.00000
  Ti2 Ti 0.00000 0.33342 0.25000 1.00000
  Ti3 Ti 0.66658 0.66658 0.25000 1.00000
  Ti4 Ti 0.66658 0.00000 0.75000 1.00000
  Ti5 Ti 0.00000 0.66658 0.75000 1.00000
  Ti6 Ti 0.33342 0.33342 0.75000 1.00000
  Nb1 Nb 0.66667 0.33333 0.00000 1.00000
  Nb2 Nb 0.33333 0.66667 0.50000 1.00000
  Nb3 Nb 0.33333 0.66667 0.00000 1.00000
  Nb4 Nb 0.66667 0.33333 0.50000 1.00000
  Nb5 Nb 0.64861 0.00000 0.25000 1.00000
  Nb6 Nb 0.00000 0.64861 0.25000 1.00000
  Nb7 Nb 0.35139 0.35139 0.25000 1.00000
  Nb8 Nb 0.35139 0.00000 0.75000 1.00000
  Nb9 Nb 0.00000 0.35139 0.75000 1.00000
  Nb10 Nb 0.64861 0.64861 0.75000 1.00000
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