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Zr4Ti3

Alexandria ALEX

Alex-ID: agm007883741 · Space group: R-3m (#166)

Basic Information

Formula
Zr4Ti3
Alex-ID
agm007883741
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.43
ų
Cell a
7.5245
Å
Cell b
7.5245
Å
Cell c
7.5245
Å
α angle
37.92
°
β angle
37.92
°
γ angle
37.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Ti3
Zr
4.00 · 57.1%
Ti
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
0.1030
eV/atom
Corrected total energy
-57.1563
eV
Raw total energy
-57.1563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4277
Total magnetisation
0.9596
μB

Additional Information

Prototype ID

A3B4_192_spg2

Decomposition

Ti Zr

Computed at

2024-03-08 12:56:35.191393

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: agm007883741).

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 agm007883741
data_agm007883741
_cell_length_a     7.52445
_cell_length_b     7.52445
_cell_length_c     7.52445
_cell_angle_alpha  37.92355
_cell_angle_beta   37.92355
_cell_angle_gamma  37.92355
_cell_volume       144.43318
_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 0.86196 0.86196 0.86196 1.00000
  Zr2 Zr 0.13804 0.13804 0.13804 1.00000
  Zr3 Zr 0.71320 0.71320 0.71320 1.00000
  Zr4 Zr 0.28680 0.28680 0.28680 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.56934 0.56934 0.56934 1.00000
  Ti3 Ti 0.43066 0.43066 0.43066 1.00000
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