Navigation

HEAS Data Platform · Materials Science Database

PrZn(SbO3)2

Alexandria ALEX

Alex-ID: agm005282172 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
PrZn(SbO3)2
Alex-ID
agm005282172
Elements
4
Sites
20
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
298.44
ų
Cell a
5.6579
Å
Cell b
6.3392
Å
Cell c
8.3207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZn(SbO3)2
Pr
2.00 · 10.0%
Zn
2.00 · 10.0%
Sb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2199
eV/atom
Formation energy
-2.1318
eV/atom
Corrected total energy
-130.7486
eV
Raw total energy
-122.3212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_59_spg31

Decomposition

Pr3Zn2Sb3O14 Sb2O3 Pr3Sb5O12 ZnO

Computed at

2023-05-08 13:12:36.398566

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: agm005282172).

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 agm005282172
data_agm005282172
_cell_length_a     5.65788
_cell_length_b     6.33922
_cell_length_c     8.32073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.43614
_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
  Pr1 Pr 0.03811 0.66505 0.00000 1.00000
  Pr2 Pr 0.53811 0.33495 0.50000 1.00000
  Zn1 Zn 0.52845 0.38364 0.00000 1.00000
  Zn2 Zn 0.02845 0.61636 0.50000 1.00000
  Sb1 Sb 0.01513 0.21148 0.23969 1.00000
  Sb2 Sb 0.01513 0.21148 0.76031 1.00000
  Sb3 Sb 0.51513 0.78852 0.73969 1.00000
  Sb4 Sb 0.51513 0.78852 0.26031 1.00000
  O1 O 0.12207 0.26683 0.50000 1.00000
  O2 O 0.16396 0.93187 0.18621 1.00000
  O3 O 0.16396 0.93187 0.81379 1.00000
  O4 O 0.29689 0.42440 0.82194 1.00000
  O5 O 0.29689 0.42440 0.17806 1.00000
  O6 O 0.36073 0.70513 0.50000 1.00000
  O7 O 0.62207 0.73317 0.00000 1.00000
  O8 O 0.66396 0.06813 0.31379 1.00000
  O9 O 0.66396 0.06813 0.68621 1.00000
  O10 O 0.79689 0.57560 0.32194 1.00000
  O11 O 0.79689 0.57560 0.67806 1.00000
  O12 O 0.86073 0.29487 0.00000 1.00000
Get direct link