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ZrFe2Tc

Alexandria ALEX

Alex-ID: agm002829373 · Space group: I-42d (#122)

Basic Information

Formula
ZrFe2Tc
Alex-ID
agm002829373
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
127.45
ų
Cell a
6.9584
Å
Cell b
6.9584
Å
Cell c
5.5802
Å
α angle
51.43
°
β angle
51.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrFe2Tc
Tc
2.00 · 25.0%
Zr
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6202
eV/atom
Formation energy
0.3973
eV/atom
Corrected total energy
-68.5009
eV
Raw total energy
-68.5008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9713
Total magnetisation
8.6755
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrFe2 ZrTc2 Fe

Computed at

2017-01-21 18:11:23

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: agm002829373).

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 agm002829373
data_agm002829373
_cell_length_a     6.95841
_cell_length_b     6.95841
_cell_length_c     5.58018
_cell_angle_alpha  51.42834
_cell_angle_beta   51.42834
_cell_angle_gamma  90.00000
_cell_volume       127.45173
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.65390 0.12500 0.25000 1.00000
  Fe2 Fe 0.09610 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.34610 0.75000 1.00000
  Fe4 Fe 0.87500 0.90390 0.75000 1.00000
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