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ZrU(FeSb)2

Alexandria ALEX

Alex-ID: agm011698296 · Space group: R3m (#160)

Basic Information

Formula
ZrU(FeSb)2
Alex-ID
agm011698296
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
120.01
ų
Cell a
7.5240
Å
Cell b
7.5240
Å
Cell c
7.5240
Å
α angle
34.20
°
β angle
34.20
°
γ angle
34.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrU(FeSb)2
Zr
1.00 · 16.7%
U
1.00 · 16.7%
Fe
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.3742
eV/atom
Corrected total energy
-47.2516
eV
Raw total energy
-47.2516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1098
eV
DOS at Fermi level
4.8240
Total magnetisation
0.0110
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

UFeSb ZrSb Fe

Computed at

2025-04-15 00:34:36

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: agm011698296).

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 agm011698296
data_agm011698296
_cell_length_a     7.52399
_cell_length_b     7.52399
_cell_length_c     7.52399
_cell_angle_alpha  34.20282
_cell_angle_beta   34.20282
_cell_angle_gamma  34.20282
_cell_volume       120.01004
_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 0.66544 0.66544 0.66544 1.00000
  U1 U 0.17129 0.17129 0.17129 1.00000
  Fe1 Fe 0.79446 0.79446 0.79446 1.00000
  Fe2 Fe 0.28375 0.28375 0.28375 1.00000
  Sb1 Sb 0.92340 0.92340 0.92340 1.00000
  Sb2 Sb 0.41354 0.41354 0.41354 1.00000
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