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ZrTi4Nb3

Alexandria ALEX

Alex-ID: agm017333944 · Space group: Pmmn (#59)

Basic Information

Formula
ZrTi4Nb3
Alex-ID
agm017333944
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
291.21
ų
Cell a
4.7226
Å
Cell b
6.5058
Å
Cell c
9.4781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi4Nb3
Zr
2.00 · 12.5%
Ti
8.00 · 50.0%
Nb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
0.0600
eV/atom
Corrected total energy
-139.7147
eV
Raw total energy
-139.7147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.3359
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_376_spg31

Decomposition

TiNb7 Zr Ti

Computed at

2024-10-15 14:33:49.152921

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: agm017333944).

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 agm017333944
data_agm017333944
_cell_length_a     4.72257
_cell_length_b     6.50583
_cell_length_c     9.47808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.20704
_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 0.37941 0.50000 1.00000
  Zr2 Zr 0.50000 0.62059 0.00000 1.00000
  Ti1 Ti 0.00000 0.86784 0.50000 1.00000
  Ti2 Ti 0.50000 0.11388 0.50000 1.00000
  Ti3 Ti 0.00000 0.12808 0.75244 1.00000
  Ti4 Ti 0.50000 0.87192 0.74756 1.00000
  Ti5 Ti 0.00000 0.88612 0.00000 1.00000
  Ti6 Ti 0.50000 0.13216 0.00000 1.00000
  Ti7 Ti 0.50000 0.87192 0.25244 1.00000
  Ti8 Ti 0.00000 0.12808 0.24756 1.00000
  Nb1 Nb 0.50000 0.64302 0.50000 1.00000
  Nb2 Nb 0.00000 0.62231 0.75771 1.00000
  Nb3 Nb 0.50000 0.37769 0.74229 1.00000
  Nb4 Nb 0.00000 0.35698 0.00000 1.00000
  Nb5 Nb 0.50000 0.37769 0.25771 1.00000
  Nb6 Nb 0.00000 0.62231 0.24229 1.00000
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