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Zr2TiNb4

Alexandria ALEX

Alex-ID: agm005962340 · Space group: Cmmm (#65)

Basic Information

Formula
Zr2TiNb4
Alex-ID
agm005962340
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
140.36
ų
Cell a
3.3404
Å
Cell b
3.2877
Å
Cell c
12.8895
Å
α angle
90.00
°
β angle
97.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiNb4
Zr
2.00 · 28.6%
Ti
1.00 · 14.3%
Nb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
0.1109
eV/atom
Corrected total energy
-64.4941
eV
Raw total energy
-64.4940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
10.6345
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

TiNb7 Zr Ti

Computed at

2023-10-16 10:21:13

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: agm005962340).

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 agm005962340
data_agm005962340
_cell_length_a     3.34037
_cell_length_b     3.28769
_cell_length_c     12.88948
_cell_angle_alpha  90.00000
_cell_angle_beta   97.44517
_cell_angle_gamma  90.00000
_cell_volume       140.35998
_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 0.80350 0.50000 0.60701 1.00000
  Zr2 Zr 0.19650 0.50000 0.39299 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.93372 0.50000 0.86743 1.00000
  Nb2 Nb 0.62549 0.00000 0.25099 1.00000
  Nb3 Nb 0.06628 0.50000 0.13257 1.00000
  Nb4 Nb 0.37451 0.00000 0.74901 1.00000
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