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ZrTaFe2

Alexandria ALEX

Alex-ID: agm002829372 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
ZrTaFe2
Alex-ID
agm002829372
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
128.16
ų
Cell a
6.7242
Å
Cell b
6.7242
Å
Cell c
5.5355
Å
α angle
52.60
°
β angle
52.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTaFe2
Fe
4.00 · 50.0%
Zr
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6517
eV/atom
Formation energy
0.4338
eV/atom
Corrected total energy
-71.1819
eV
Raw total energy
-71.1819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8367
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ta7Fe6 Zr2Ta3Fe ZrFe2

Computed at

2017-01-21 17:50:14

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: agm002829372).

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 agm002829372
data_agm002829372
_cell_length_a     6.72418
_cell_length_b     6.72418
_cell_length_c     5.53554
_cell_angle_alpha  52.60083
_cell_angle_beta   52.60083
_cell_angle_gamma  90.00000
_cell_volume       128.16478
_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
  Fe1 Fe 0.64111 0.12500 0.25000 1.00000
  Fe2 Fe 0.10889 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.35889 0.75000 1.00000
  Fe4 Fe 0.87500 0.89111 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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