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Ca2Pr2Ti3CoO12

Alexandria ALEX

Alex-ID: agm010837585 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca2Pr2Ti3CoO12
Alex-ID
agm010837585
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
240.37
ų
Cell a
5.4724
Å
Cell b
5.6344
Å
Cell c
7.7960
Å
α angle
90.01
°
β angle
90.22
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr2Ti3CoO12
Ca
2.00 · 10.0%
Pr
2.00 · 10.0%
Ti
3.00 · 15.0%
Co
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-3.4033
eV/atom
Corrected total energy
-171.9459
eV
Raw total energy
-161.6444
eV

Electronic Structure

Indirect band gap
1.6341
eV
Direct band gap
1.9484
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9721
μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

Pr2TiO5 CaTiO3 CoO

Computed at

2024-04-07 21:01:30

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: agm010837585).

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 agm010837585
data_agm010837585
_cell_length_a     5.47245
_cell_length_b     5.63436
_cell_length_c     7.79596
_cell_angle_alpha  90.01176
_cell_angle_beta   90.22073
_cell_angle_gamma  90.28878
_cell_volume       240.37364
_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 0.49260 0.45385 0.24004 1.00000
  Ca2 Ca 0.99092 0.05562 0.76219 1.00000
  Pr1 Pr 0.01375 0.93997 0.23920 1.00000
  Pr2 Pr 0.51240 0.54949 0.75978 1.00000
  Ti1 Ti 0.51831 0.00508 0.50298 1.00000
  Ti2 Ti 0.01993 0.48687 0.49526 1.00000
  Ti3 Ti 0.49885 0.00599 0.99831 1.00000
  Co1 Co 0.00035 0.49825 0.00005 1.00000
  O1 O 0.21249 0.19667 0.03943 1.00000
  O2 O 0.28757 0.70682 0.45433 1.00000
  O3 O 0.78183 0.79815 0.54700 1.00000
  O4 O 0.69535 0.28518 0.95901 1.00000
  O5 O 0.78473 0.80476 0.95758 1.00000
  O6 O 0.70141 0.28798 0.54620 1.00000
  O7 O 0.20441 0.20723 0.45256 1.00000
  O8 O 0.30564 0.71544 0.04421 1.00000
  O9 O 0.57898 0.02423 0.25537 1.00000
  O10 O 0.90831 0.52275 0.26340 1.00000
  O11 O 0.41197 0.97948 0.74584 1.00000
  O12 O 0.08019 0.47620 0.73727 1.00000
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