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Zr(FeSb)2

Alexandria ALEX

Alex-ID: agm005506252 · Space group: P4/mbm (#127)

Basic Information

Formula
Zr(FeSb)2
Alex-ID
agm005506252
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
181.24
ų
Cell a
7.2464
Å
Cell b
7.2464
Å
Cell c
3.4516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(FeSb)2
Zr
2.00 · 20.0%
Fe
4.00 · 40.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3231
eV/atom
Formation energy
-0.0134
eV/atom
Corrected total energy
-67.5709
eV
Raw total energy
-67.5709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.6549
Total magnetisation
7.9853
μB

Additional Information

Prototype ID

AB2C2_207_spg127

Decomposition

ZrSb2 Fe

Computed at

2023-03-20 05:41:20.110453

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: agm005506252).

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 agm005506252
data_agm005506252
_cell_length_a     7.24638
_cell_length_b     7.24638
_cell_length_c     3.45158
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.24283
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.88385 0.38385 0.00000 1.00000
  Fe2 Fe 0.61615 0.88385 0.00000 1.00000
  Fe3 Fe 0.11615 0.61615 0.00000 1.00000
  Fe4 Fe 0.38385 0.11615 0.00000 1.00000
  Sb1 Sb 0.67686 0.17686 0.50000 1.00000
  Sb2 Sb 0.82314 0.67686 0.50000 1.00000
  Sb3 Sb 0.32314 0.82314 0.50000 1.00000
  Sb4 Sb 0.17686 0.32314 0.50000 1.00000
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