Navigation

HEAS Data Platform · Materials Science Database

Sr3PrCoNiO8

Alexandria ALEX

Alex-ID: agm010965462 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sr3PrCoNiO8
Alex-ID
agm010965462
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
185.62
ų
Cell a
6.8473
Å
Cell b
6.8473
Å
Cell c
5.4371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3PrCoNiO8
Sr
3.00 · 21.4%
Pr
1.00 · 7.1%
Co
1.00 · 7.1%
Ni
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-2.4499
eV/atom
Corrected total energy
-96.7249
eV
Raw total energy
-87.0686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1407
eV
DOS at Fermi level
1.8086
Total magnetisation
3.9972
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

SrPrNiO4 Sr2CoO4

Computed at

2025-03-12 10:47:59

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: agm010965462).

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 agm010965462
data_agm010965462
_cell_length_a     6.84726
_cell_length_b     6.84726
_cell_length_c     5.43705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.26706
_cell_volume       185.62162
_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 0.85684 0.14316 0.00000 1.00000
  Sr2 Sr 0.35863 0.64137 0.50000 1.00000
  Sr3 Sr 0.64435 0.35565 0.50000 1.00000
  Pr1 Pr 0.13854 0.86146 0.00000 1.00000
  Co1 Co 0.50042 0.49958 0.00000 1.00000
  Ni1 Ni 0.99868 0.00132 0.50000 1.00000
  O1 O 0.16026 0.83974 0.50000 1.00000
  O2 O 0.66197 0.33803 0.00000 1.00000
  O3 O 0.32754 0.67246 0.00000 1.00000
  O4 O 0.84114 0.15886 0.50000 1.00000
  O5 O 0.25606 0.24859 0.23710 1.00000
  O6 O 0.75141 0.74394 0.76290 1.00000
  O7 O 0.25606 0.24859 0.76290 1.00000
  O8 O 0.75141 0.74394 0.23710 1.00000
Get direct link