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ZrTi7Nb4

Alexandria ALEX

Alex-ID: agm062028862 · Space group: P-1 (#2)

Basic Information

Formula
ZrTi7Nb4
Alex-ID
agm062028862
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.56
ų
Cell a
5.7205
Å
Cell b
5.4300
Å
Cell c
7.2618
Å
α angle
75.64
°
β angle
86.01
°
γ angle
80.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi7Nb4
Zr
1.00 · 8.3%
Ti
7.00 · 58.3%
Nb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
0.0584
eV/atom
Corrected total energy
-103.3904
eV
Raw total energy
-103.3904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
20.1711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_537_spg2

Decomposition

TiNb7 Zr Ti

Computed at

2024-10-22 23:25:28.846883

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: agm062028862).

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 agm062028862
data_agm062028862
_cell_length_a     5.72050
_cell_length_b     5.42996
_cell_length_c     7.26180
_cell_angle_alpha  75.64083
_cell_angle_beta   86.01128
_cell_angle_gamma  80.72302
_cell_volume       215.55855
_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
  Ti1 Ti 0.74508 0.50629 0.02381 1.00000
  Ti2 Ti 0.25492 0.49371 0.97619 1.00000
  Ti3 Ti 0.80459 0.68095 0.35189 1.00000
  Ti4 Ti 0.19541 0.31905 0.64811 1.00000
  Ti5 Ti 0.06828 0.18429 0.32894 1.00000
  Ti6 Ti 0.50000 0.00000 0.00000 1.00000
  Ti7 Ti 0.93172 0.81571 0.67106 1.00000
  Nb1 Nb 0.68555 0.33440 0.67750 1.00000
  Nb2 Nb 0.31445 0.66560 0.32250 1.00000
  Nb3 Nb 0.57026 0.18130 0.34425 1.00000
  Nb4 Nb 0.42974 0.81870 0.65575 1.00000
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