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ZrTi4Tc3

Alexandria ALEX

Alex-ID: agm045838017 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ZrTi4Tc3
Alex-ID
agm045838017
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
130.27
ų
Cell a
3.1355
Å
Cell b
3.1355
Å
Cell c
13.2499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi4Tc3
Zr
1.00 · 12.5%
Ti
4.00 · 50.0%
Tc
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.3785
eV/atom
Corrected total energy
-74.2535
eV
Raw total energy
-74.2535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2192
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

ZrTiTc Ti3Tc2

Computed at

2025-02-06 18:06:57

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: agm045838017).

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 agm045838017
data_agm045838017
_cell_length_a     3.13551
_cell_length_b     3.13551
_cell_length_c     13.24995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.26591
_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 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.84129 1.00000
  Ti2 Ti 0.50000 0.50000 0.15871 1.00000
  Ti3 Ti 0.50000 0.50000 0.38483 1.00000
  Ti4 Ti 0.50000 0.50000 0.61517 1.00000
  Tc1 Tc 0.00000 0.00000 0.26377 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.00000 0.73623 1.00000
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