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ZrFe2Sb

Alexandria ALEX

Alex-ID: agm002829370 · Space group: I-42d (#122)

Basic Information

Formula
ZrFe2Sb
Alex-ID
agm002829370
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
151.05
ų
Cell a
4.0669
Å
Cell b
4.0669
Å
Cell c
9.5744
Å
α angle
77.74
°
β angle
77.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrFe2Sb
Sb
2.00 · 25.0%
Fe
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6466
eV/atom
Formation energy
0.2894
eV/atom
Corrected total energy
-56.8768
eV
Raw total energy
-56.8768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.8235
Total magnetisation
8.0805
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Fe ZrSb

Computed at

2017-01-21 17:51:46

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: agm002829370).

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 agm002829370
data_agm002829370
_cell_length_a     4.06693
_cell_length_b     4.06693
_cell_length_c     9.57439
_cell_angle_alpha  77.73779
_cell_angle_beta   77.73779
_cell_angle_gamma  90.00000
_cell_volume       151.04766
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.68894 0.12500 0.25000 1.00000
  Fe2 Fe 0.06106 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.31106 0.75000 1.00000
  Fe4 Fe 0.87500 0.93894 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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