Navigation

HEAS Data Platform · Materials Science Database

SrPrEuNbO6

Alexandria ALEX

Alex-ID: agm005280140 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrPrEuNbO6
Alex-ID
agm005280140
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
303.29
ų
Cell a
5.8911
Å
Cell b
6.0948
Å
Cell c
8.4474
Å
α angle
90.16
°
β angle
90.42
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPrEuNbO6
Sr
2.00 · 10.0%
Pr
2.00 · 10.0%
Eu
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-3.3769
eV/atom
Corrected total energy
-180.6717
eV
Raw total energy
-172.2442
eV

Electronic Structure

Indirect band gap
0.1564
eV
Direct band gap
0.1564
eV
DOS at Fermi level
31.9408
Total magnetisation
14.0121
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Pr3NbO7 Sr4Nb2O9 Eu3NbO6 SrNb2O4 Pr2O3

Computed at

2023-05-08 12:57:09.475079

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: agm005280140).

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 agm005280140
data_agm005280140
_cell_length_a     5.89106
_cell_length_b     6.09476
_cell_length_c     8.44741
_cell_angle_alpha  90.15650
_cell_angle_beta   90.42468
_cell_angle_gamma  89.98511
_cell_volume       303.29119
_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
  Sr1 Sr 0.48720 0.45083 0.24732 1.00000
  Sr2 Sr 0.51280 0.54917 0.75268 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Eu1 Eu 0.01772 0.94868 0.25131 1.00000
  Eu2 Eu 0.98228 0.05132 0.74869 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.82337 0.77823 0.93648 1.00000
  O2 O 0.68098 0.27388 0.56250 1.00000
  O3 O 0.17663 0.22177 0.06352 1.00000
  O4 O 0.31902 0.72612 0.43750 1.00000
  O5 O 0.72049 0.31655 0.95120 1.00000
  O6 O 0.77655 0.81482 0.55597 1.00000
  O7 O 0.27951 0.68345 0.04880 1.00000
  O8 O 0.22345 0.18518 0.44403 1.00000
  O9 O 0.61273 0.03842 0.27255 1.00000
  O10 O 0.89835 0.54763 0.22809 1.00000
  O11 O 0.38727 0.96158 0.72745 1.00000
  O12 O 0.10165 0.45237 0.77191 1.00000
Get direct link