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Cs2PrCoO4

Alexandria ALEX

Alex-ID: agm004765293 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs2PrCoO4
Alex-ID
agm004765293
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
407.93
ų
Cell a
6.2200
Å
Cell b
7.2306
Å
Cell c
11.7604
Å
α angle
63.45
°
β angle
59.62
°
γ angle
75.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PrCoO4
Cs
4.00 · 25.0%
Pr
2.00 · 12.5%
Co
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-2.0743
eV/atom
Corrected total energy
-100.0962
eV
Raw total energy
-90.7299
eV

Electronic Structure

Indirect band gap
1.0241
eV
Direct band gap
1.0573
eV
DOS at Fermi level
-0.0591
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC2D4_769_spg2

Decomposition

CsCoO2 Cs3CoO3 Pr2O3

Computed at

2022-07-19 00:28:11.380461

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: agm004765293).

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 agm004765293
data_agm004765293
_cell_length_a     6.22005
_cell_length_b     7.23060
_cell_length_c     11.76037
_cell_angle_alpha  63.45418
_cell_angle_beta   59.62323
_cell_angle_gamma  75.28042
_cell_volume       407.93226
_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
  Cs1 Cs 0.18841 0.85164 0.64705 1.00000
  Cs2 Cs 0.15836 0.97333 0.31497 1.00000
  Cs3 Cs 0.56061 0.64819 0.85337 1.00000
  Cs4 Cs 0.59264 0.52647 0.18497 1.00000
  Pr1 Pr 0.65750 0.39239 0.59154 1.00000
  Pr2 Pr 0.09249 0.10775 0.90837 1.00000
  Co1 Co 0.18589 0.41334 0.54414 1.00000
  Co2 Co 0.56409 0.08672 0.95580 1.00000
  O1 O 0.30585 0.91030 0.04240 1.00000
  O2 O 0.42708 0.30842 0.84092 1.00000
  O3 O 0.82772 0.89242 0.93340 1.00000
  O4 O 0.69573 0.24254 0.99804 1.00000
  O5 O 0.44416 0.58978 0.45752 1.00000
  O6 O 0.32294 0.19160 0.65900 1.00000
  O7 O 0.92226 0.60757 0.56663 1.00000
  O8 O 0.05428 0.25754 0.50189 1.00000
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