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BaPrEuSbO6

Alexandria ALEX

Alex-ID: agm005223097 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaPrEuSbO6
Alex-ID
agm005223097
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
317.01
ų
Cell a
6.0522
Å
Cell b
6.0979
Å
Cell c
8.5902
Å
α angle
90.29
°
β angle
90.55
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPrEuSbO6
Ba
2.00 · 10.0%
Pr
2.00 · 10.0%
Eu
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-2.9698
eV/atom
Corrected total energy
-161.1015
eV
Raw total energy
-152.6740
eV

Electronic Structure

Indirect band gap
0.1614
eV
Direct band gap
0.1614
eV
DOS at Fermi level
33.7520
Total magnetisation
13.9831
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ba2Sb2O5 Pr3SbO7 Eu3SbO6 Ba2PrSbO6 Pr2O3

Computed at

2023-05-08 12:35:27.761590

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: agm005223097).

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 agm005223097
data_agm005223097
_cell_length_a     6.05224
_cell_length_b     6.09791
_cell_length_c     8.59021
_cell_angle_alpha  90.29111
_cell_angle_beta   90.54501
_cell_angle_gamma  89.92430
_cell_volume       317.01176
_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
  Ba1 Ba 0.50587 0.52463 0.24991 1.00000
  Ba2 Ba 0.49413 0.47537 0.75009 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Eu1 Eu 0.98967 0.03480 0.25228 1.00000
  Eu2 Eu 0.01033 0.96520 0.74772 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.23967 0.19841 0.94626 1.00000
  O2 O 0.26576 0.69685 0.52761 1.00000
  O3 O 0.76033 0.80159 0.05374 1.00000
  O4 O 0.73424 0.30315 0.47239 1.00000
  O5 O 0.29768 0.74180 0.96077 1.00000
  O6 O 0.18571 0.22768 0.54985 1.00000
  O7 O 0.70232 0.25820 0.03923 1.00000
  O8 O 0.81429 0.77232 0.45015 1.00000
  O9 O 0.40540 0.00085 0.22829 1.00000
  O10 O 0.06260 0.45338 0.27069 1.00000
  O11 O 0.59460 0.99915 0.77171 1.00000
  O12 O 0.93740 0.54662 0.72931 1.00000
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