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Zr3(TiNb)4

Alexandria ALEX

Alex-ID: agm009455049 · Space group: C2/m (#12)

Basic Information

Formula
Zr3(TiNb)4
Alex-ID
agm009455049
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.10
ų
Cell a
14.9456
Å
Cell b
14.9456
Å
Cell c
2.9873
Å
α angle
85.49
°
β angle
85.49
°
γ angle
18.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(TiNb)4
Zr
3.00 · 27.3%
Ti
4.00 · 36.4%
Nb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
0.0729
eV/atom
Corrected total energy
-96.7013
eV
Raw total energy
-96.7012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
17.2459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_15_spg47

Decomposition

TiNb7 Zr Ti

Computed at

2024-10-22 22:26:53.170878

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: agm009455049).

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 agm009455049
data_agm009455049
_cell_length_a     14.94557
_cell_length_b     14.94557
_cell_length_c     2.98729
_cell_angle_alpha  85.48933
_cell_angle_beta   85.48933
_cell_angle_gamma  18.41313
_cell_volume       210.09832
_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 0.36261 0.36261 0.15352 1.00000
  Zr2 Zr 0.63739 0.63739 0.84648 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.90700 0.90700 0.67484 1.00000
  Ti2 Ti 0.73089 0.73089 0.17424 1.00000
  Ti3 Ti 0.26911 0.26911 0.82576 1.00000
  Ti4 Ti 0.09300 0.09300 0.32516 1.00000
  Nb1 Nb 0.45512 0.45512 0.40189 1.00000
  Nb2 Nb 0.54488 0.54488 0.59811 1.00000
  Nb3 Nb 0.18696 0.18696 0.43374 1.00000
  Nb4 Nb 0.81304 0.81304 0.56626 1.00000
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