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Zr3In2Fe

Alexandria ALEX

Alex-ID: agm034651554 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr3In2Fe
Alex-ID
agm034651554
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
122.28
ų
Cell a
3.1961
Å
Cell b
3.1961
Å
Cell c
11.9709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3In2Fe
Zr
3.00 · 50.0%
In
2.00 · 33.3%
Fe
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.2304
eV/atom
Corrected total energy
-41.0286
eV
Raw total energy
-41.0286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.1181
Total magnetisation
0.5741
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Zr3In ZrIn ZrFe2

Computed at

2025-04-13 15:55:58

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: agm034651554).

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 agm034651554
data_agm034651554
_cell_length_a     3.19612
_cell_length_b     3.19612
_cell_length_c     11.97089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.28463
_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
  Zr2 Zr 0.00000 0.00000 0.63112 1.00000
  Zr3 Zr 0.00000 0.00000 0.36888 1.00000
  In1 In 0.50000 0.50000 0.81886 1.00000
  In2 In 0.50000 0.50000 0.18114 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
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