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Zr7TiNb4

Alexandria ALEX

Alex-ID: agm062102209 · Space group: P-1 (#2)

Basic Information

Formula
Zr7TiNb4
Alex-ID
agm062102209
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.26
ų
Cell a
5.7292
Å
Cell b
6.0182
Å
Cell c
7.5754
Å
α angle
82.71
°
β angle
78.54
°
γ angle
80.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7TiNb4
Zr
7.00 · 58.3%
Ti
1.00 · 8.3%
Nb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
0.0557
eV/atom
Corrected total energy
-107.3429
eV
Raw total energy
-107.3429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
18.5148
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C7_534_spg2

Decomposition

TiNb7 Zr Ti

Computed at

2024-10-22 23:54:59.523904

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: agm062102209).

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 agm062102209
data_agm062102209
_cell_length_a     5.72924
_cell_length_b     6.01824
_cell_length_c     7.57537
_cell_angle_alpha  82.70553
_cell_angle_beta   78.54320
_cell_angle_gamma  80.46958
_cell_volume       251.26206
_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 0.48047 0.74757 0.03358 1.00000
  Zr2 Zr 0.51953 0.25243 0.96642 1.00000
  Zr3 Zr 0.34837 0.66797 0.65929 1.00000
  Zr4 Zr 0.65163 0.33203 0.34071 1.00000
  Zr5 Zr 0.82463 0.91932 0.66706 1.00000
  Zr6 Zr 0.00000 0.50000 0.00000 1.00000
  Zr7 Zr 0.17537 0.08068 0.33294 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.70647 0.82685 0.32163 1.00000
  Nb2 Nb 0.29353 0.17315 0.67837 1.00000
  Nb3 Nb 0.86627 0.41311 0.64997 1.00000
  Nb4 Nb 0.13373 0.58689 0.35003 1.00000
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