Navigation

HEAS Data Platform · Materials Science Database

Zr2TiFe3

Alexandria ALEX

Alex-ID: agm039986331 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Zr2TiFe3
Alex-ID
agm039986331
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
184.45
ų
Cell a
5.1247
Å
Cell b
5.1247
Å
Cell c
8.1096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiFe3
Zr
4.00 · 33.3%
Ti
2.00 · 16.7%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.2496
eV/atom
Corrected total energy
-103.7543
eV
Raw total energy
-103.7543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.5382
Total magnetisation
5.9157
μB

Additional Information

Prototype ID

AB2C3_159_spg194

Decomposition

Zr3Fe TiFe ZrFe2

Computed at

2025-04-15 10:35:05

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: agm039986331).

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 agm039986331
data_agm039986331
_cell_length_a     5.12474
_cell_length_b     5.12474
_cell_length_c     8.10963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       184.44875
_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 0.66667 0.33333 0.43672 1.00000
  Zr2 Zr 0.33333 0.66667 0.56328 1.00000
  Zr3 Zr 0.33333 0.66667 0.93672 1.00000
  Zr4 Zr 0.66667 0.33333 0.06328 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.17298 0.34597 0.25000 1.00000
  Fe2 Fe 0.34597 0.17298 0.75000 1.00000
  Fe3 Fe 0.82702 0.65403 0.75000 1.00000
  Fe4 Fe 0.17298 0.82702 0.25000 1.00000
  Fe5 Fe 0.82702 0.17298 0.75000 1.00000
  Fe6 Fe 0.65403 0.82702 0.25000 1.00000
Get direct link