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CaPrCoSbO6

Alexandria ALEX

Alex-ID: agm011622348 · Space group: Pc (#7)

Basic Information

Formula
CaPrCoSbO6
Alex-ID
agm011622348
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
254.05
ų
Cell a
5.5648
Å
Cell b
5.7642
Å
Cell c
9.6514
Å
α angle
90.00
°
β angle
124.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPrCoSbO6
Ca
2.00 · 10.0%
Pr
2.00 · 10.0%
Co
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6457
eV/atom
Corrected total energy
-148.4306
eV
Raw total energy
-136.2551
eV

Electronic Structure

Indirect band gap
2.3169
eV
Direct band gap
2.3914
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0115
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ca2Sb2O7 Pr3SbO7 Ca2PrSbO6 CoO

Computed at

2025-02-02 21:04:48

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: agm011622348).

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 agm011622348
data_agm011622348
_cell_length_a     5.56483
_cell_length_b     5.76418
_cell_length_c     9.65137
_cell_angle_alpha  90.00000
_cell_angle_beta   124.85475
_cell_angle_gamma  90.00000
_cell_volume       254.04583
_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
  Ca1 Ca 0.23516 0.80544 0.74968 1.00000
  Ca2 Ca 0.23516 0.19456 0.24968 1.00000
  Pr1 Pr 0.76682 0.30761 0.75104 1.00000
  Pr2 Pr 0.76682 0.69239 0.25104 1.00000
  Co1 Co 0.00023 0.24685 0.49953 1.00000
  Co2 Co 0.00023 0.75315 0.99953 1.00000
  Sb1 Sb 0.50083 0.75448 0.50074 1.00000
  Sb2 Sb 0.50083 0.24552 0.00074 1.00000
  O1 O 0.64295 0.28155 0.24393 1.00000
  O2 O 0.64295 0.71845 0.74393 1.00000
  O3 O 0.84039 0.44295 0.04927 1.00000
  O4 O 0.84039 0.55705 0.54927 1.00000
  O5 O 0.25385 0.46455 0.44518 1.00000
  O6 O 0.25385 0.53545 0.94518 1.00000
  O7 O 0.35511 0.78669 0.25645 1.00000
  O8 O 0.35511 0.21331 0.75645 1.00000
  O9 O 0.15899 0.94704 0.45047 1.00000
  O10 O 0.15899 0.05296 0.95047 1.00000
  O11 O 0.74451 0.95904 0.05325 1.00000
  O12 O 0.74451 0.04096 0.55325 1.00000
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