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BaSrPrCoO6

Alexandria ALEX

Alex-ID: agm005237689 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaSrPrCoO6
Alex-ID
agm005237689
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
292.41
ų
Cell a
5.8821
Å
Cell b
5.8954
Å
Cell c
8.4351
Å
α angle
90.06
°
β angle
90.38
°
γ angle
91.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrPrCoO6
Ba
2.00 · 10.0%
Sr
2.00 · 10.0%
Pr
2.00 · 10.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1567
eV/atom
Formation energy
-2.4978
eV/atom
Corrected total energy
-140.4951
eV
Raw total energy
-128.3196
eV

Electronic Structure

Indirect band gap
0.3785
eV
Direct band gap
0.4010
eV
DOS at Fermi level
0.1336
Total magnetisation
3.9908
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Sr2CoO4 PrO2 Ba2CoO4

Computed at

2023-05-08 12:37:59.687932

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: agm005237689).

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 agm005237689
data_agm005237689
_cell_length_a     5.88208
_cell_length_b     5.89537
_cell_length_c     8.43511
_cell_angle_alpha  90.05817
_cell_angle_beta   90.38073
_cell_angle_gamma  91.43083
_cell_volume       292.40702
_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 0.01017 0.00651 0.24943 1.00000
  Ba2 Ba 0.98983 0.99349 0.75057 1.00000
  Sr1 Sr 0.51646 0.50747 0.25140 1.00000
  Sr2 Sr 0.48354 0.49253 0.74860 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  O1 O 0.25864 0.80730 0.99040 1.00000
  O2 O 0.74006 0.69562 0.52580 1.00000
  O3 O 0.74136 0.19270 0.00960 1.00000
  O4 O 0.25994 0.30438 0.47420 1.00000
  O5 O 0.69894 0.74372 0.97270 1.00000
  O6 O 0.19166 0.74248 0.50604 1.00000
  O7 O 0.30106 0.25628 0.02730 1.00000
  O8 O 0.80834 0.25752 0.49396 1.00000
  O9 O 0.97095 0.52641 0.27261 1.00000
  O10 O 0.51366 0.95696 0.22754 1.00000
  O11 O 0.02905 0.47359 0.72739 1.00000
  O12 O 0.48634 0.04304 0.77246 1.00000
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