Navigation

HEAS Data Platform · Materials Science Database

ZrU3Sb5

Alexandria ALEX

Alex-ID: agm005279733 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
ZrU3Sb5
Alex-ID
agm005279733
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
457.52
ų
Cell a
9.2304
Å
Cell b
9.2304
Å
Cell c
6.2007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrU3Sb5
Zr
2.00 · 11.1%
U
6.00 · 33.3%
Sb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4283
eV/atom
Corrected total energy
-133.7583
eV
Raw total energy
-133.7583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.3340
Total magnetisation
15.6073
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

ZrU3Sb5

Computed at

2023-05-07 20:04:39.017491

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: agm005279733).

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 agm005279733
data_agm005279733
_cell_length_a     9.23041
_cell_length_b     9.23041
_cell_length_c     6.20065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       457.52007
_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 0.50000 1.00000
  U1 U 0.38719 0.00000 0.75000 1.00000
  U2 U 0.38719 0.38719 0.25000 1.00000
  U3 U 0.00000 0.61281 0.25000 1.00000
  U4 U 0.00000 0.38719 0.75000 1.00000
  U5 U 0.61281 0.61281 0.75000 1.00000
  U6 U 0.61281 0.00000 0.25000 1.00000
  Sb1 Sb 0.66667 0.33333 0.50000 1.00000
  Sb2 Sb 0.33333 0.66667 0.00000 1.00000
  Sb3 Sb 0.72811 0.00000 0.75000 1.00000
  Sb4 Sb 0.72811 0.72811 0.25000 1.00000
  Sb5 Sb 0.33333 0.66667 0.50000 1.00000
  Sb6 Sb 0.66667 0.33333 0.00000 1.00000
  Sb7 Sb 0.27189 0.00000 0.25000 1.00000
  Sb8 Sb 0.27189 0.27189 0.75000 1.00000
  Sb9 Sb 0.00000 0.72811 0.75000 1.00000
  Sb10 Sb 0.00000 0.27189 0.25000 1.00000
Get direct link