Ca3PrTi2(RhO6)2

Alexandria ALEX

Alex-ID: agm010844672 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca3PrTi2(RhO6)2

Alex-ID

agm010844672

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

236.29

Å³

Cell a

5.4453

Cell b

5.5814

Cell c

7.7747

α angle

90.04

β angle

90.18

γ angle

90.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3PrTi2(RhO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0111

eV/atom

Formation energy

-2.9144

eV/atom

Corrected total energy

-159.0693

Raw total energy

-150.6419

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0051

DOS at Fermi level

13.0522

Total magnetisation

0.9526

μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

CaRhO3 CaTiO3 Pr2TiO5 Ca(RhO2)2

Computed at

2024-05-04 15:44:18.849692

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: agm010844672).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010844672
data_agm010844672
_cell_length_a     5.44526
_cell_length_b     5.58142
_cell_length_c     7.77470
_cell_angle_alpha  90.03641
_cell_angle_beta   90.17726
_cell_angle_gamma  90.09849
_cell_volume       236.28962
_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 0.48756 0.45003 0.25110 1.00000
  Ca2 Ca 0.01025 0.94939 0.24821 1.00000
  Ca3 Ca 0.51339 0.55026 0.74928 1.00000
  Pr1 Pr 0.98899 0.05138 0.74989 1.00000
  Ti1 Ti 0.00187 0.50301 0.49218 1.00000
  Ti2 Ti 0.49830 0.99675 0.00824 1.00000
  Rh1 Rh 0.00030 0.50039 0.00139 1.00000
  Rh2 Rh 0.49937 0.00016 0.49849 1.00000
  O1 O 0.70996 0.29615 0.54798 1.00000
  O2 O 0.79282 0.79842 0.96026 1.00000
  O3 O 0.30016 0.71272 0.04827 1.00000
  O4 O 0.19504 0.20827 0.45668 1.00000
  O5 O 0.28917 0.70284 0.45444 1.00000
  O6 O 0.20520 0.19808 0.04018 1.00000
  O7 O 0.70280 0.28694 0.94963 1.00000
  O8 O 0.79797 0.78761 0.54320 1.00000
  O9 O 0.58674 0.02911 0.24587 1.00000
  O10 O 0.91121 0.52170 0.25433 1.00000
  O11 O 0.42058 0.97348 0.75433 1.00000
  O12 O 0.08832 0.48332 0.74604 1.00000

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