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ZrTi5Nb2

Alexandria ALEX

Alex-ID: agm005833338 · Space group: Fmm2 (#42)

Basic Information

Formula
ZrTi5Nb2
Alex-ID
agm005833338
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
145.25
ų
Cell a
5.8819
Å
Cell b
5.8812
Å
Cell c
5.5974
Å
α angle
109.86
°
β angle
109.85
°
γ angle
110.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi5Nb2
Zr
1.00 · 12.5%
Ti
5.00 · 62.5%
Nb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
0.0652
eV/atom
Corrected total energy
-67.6408
eV
Raw total energy
-67.6408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.7204
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

TiNb7 Zr Ti

Computed at

2023-09-05 14:59:23

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: agm005833338).

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 agm005833338
data_agm005833338
_cell_length_a     5.88191
_cell_length_b     5.88122
_cell_length_c     5.59742
_cell_angle_alpha  109.85515
_cell_angle_beta   109.84740
_cell_angle_gamma  110.71174
_cell_volume       145.25184
_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 0.80056 0.75466 0.99978 1.00000
  Ti1 Ti 0.24984 0.30549 0.49988 1.00000
  Ti2 Ti 0.29390 0.74800 0.00005 1.00000
  Ti3 Ti 0.80785 0.26183 0.99998 1.00000
  Ti4 Ti 0.75015 0.80591 0.50007 1.00000
  Ti5 Ti 0.30168 0.25435 0.00014 1.00000
  Nb1 Nb 0.26621 0.80308 0.51356 1.00000
  Nb2 Nb 0.75281 0.28968 0.48654 1.00000
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