Ca8Co(PtO5)3

Alexandria ALEX

Alex-ID: agm010989160 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula

Ca8Co(PtO5)3

Alex-ID

agm010989160

Elements

Sites

Space group

P2/m (#10)

Crystal system

monoclinic

Volume

348.80

Å³

Cell a

3.9056

Cell b

7.2886

Cell c

12.2540

α angle

89.37

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca8Co(PtO5)3

8.00 · 29.6%

1.00 · 3.7%

3.00 · 11.1%

15.00 · 55.6%

Energy & Stability

Energy above hull

0.1394

eV/atom

Formation energy

-2.3105

eV/atom

Corrected total energy

-178.1622

Raw total energy

-165.7539

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0129

DOS at Fermi level

8.7262

Total magnetisation

1.4702

μB

Additional Information

Prototype ID

AB3C8D15_5_spg10

Decomposition

Ca6PtO8 Ca2Pt3O8 Co3O4 Pt

Computed at

2024-06-24 11:33:30.279454

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: agm010989160).

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 agm010989160
data_agm010989160
_cell_length_a     3.90558
_cell_length_b     7.28861
_cell_length_c     12.25399
_cell_angle_alpha  89.36906
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.80387
_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 0.50000 0.00082 0.16379 1.00000
  Ca2 Ca 0.50000 0.99918 0.83621 1.00000
  Ca3 Ca 0.00000 0.28006 0.64840 1.00000
  Ca4 Ca 0.00000 0.71994 0.35160 1.00000
  Ca5 Ca 0.00000 0.74499 0.64950 1.00000
  Ca6 Ca 0.00000 0.25501 0.35050 1.00000
  Ca7 Ca 0.50000 0.48721 0.13526 1.00000
  Ca8 Ca 0.50000 0.51279 0.86474 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.80433 0.00287 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.19567 0.99713 1.00000
  O1 O 0.50000 0.75200 0.00441 1.00000
  O2 O 0.00000 0.77998 0.83627 1.00000
  O3 O 0.50000 0.04937 0.33782 1.00000
  O4 O 0.00000 0.00000 0.50000 1.00000
  O5 O 0.50000 0.95063 0.66218 1.00000
  O6 O 0.50000 0.24800 0.99559 1.00000
  O7 O 0.00000 0.22002 0.16373 1.00000
  O8 O 0.50000 0.25887 0.54653 1.00000
  O9 O 0.00000 0.21426 0.82915 1.00000
  O10 O 0.00000 0.50000 0.00000 1.00000
  O11 O 0.50000 0.46961 0.33077 1.00000
  O12 O 0.00000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.53039 0.66923 1.00000
  O14 O 0.00000 0.78574 0.17085 1.00000
  O15 O 0.50000 0.74113 0.45347 1.00000

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