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Zr2Ti5Co3

Alexandria ALEX

Alex-ID: agm034105986 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr2Ti5Co3
Alex-ID
agm034105986
Elements
3
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
321.77
ų
Cell a
10.2991
Å
Cell b
10.2991
Å
Cell c
3.0335
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ti5Co3
Zr
4.00 · 20.0%
Ti
10.00 · 50.0%
Co
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.2600
eV/atom
Corrected total energy
-161.0849
eV
Raw total energy
-161.0849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5596
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

A2B3C5_3_spg127

Decomposition

ZrTiCo Ti5Co3 Zr2Ti3Co

Computed at

2025-03-02 05:00:34

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: agm034105986).

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 agm034105986
data_agm034105986
_cell_length_a     10.29910
_cell_length_b     10.29910
_cell_length_c     3.03350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.76741
_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 0.82185 0.32185 0.00000 1.00000
  Zr2 Zr 0.17815 0.67815 0.00000 1.00000
  Zr3 Zr 0.32185 0.17815 0.00000 1.00000
  Zr4 Zr 0.67815 0.82185 0.00000 1.00000
  Ti1 Ti 0.30288 0.44461 0.50000 1.00000
  Ti2 Ti 0.69712 0.55539 0.50000 1.00000
  Ti3 Ti 0.44461 0.69712 0.50000 1.00000
  Ti4 Ti 0.80288 0.05539 0.50000 1.00000
  Ti5 Ti 0.55539 0.30288 0.50000 1.00000
  Ti6 Ti 0.19712 0.94461 0.50000 1.00000
  Ti7 Ti 0.94461 0.80288 0.50000 1.00000
  Ti8 Ti 0.05539 0.19712 0.50000 1.00000
  Ti9 Ti 0.00000 0.50000 0.50000 1.00000
  Ti10 Ti 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.36950 0.86950 0.00000 1.00000
  Co4 Co 0.63050 0.13050 0.00000 1.00000
  Co5 Co 0.86950 0.63050 0.00000 1.00000
  Co6 Co 0.13050 0.36950 0.00000 1.00000
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