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CaPtO6

Alexandria ALEX

Alex-ID: agm005259800 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
CaPtO6
Alex-ID
agm005259800
Elements
3
Sites
16
Space group
P-31c (#163)
Crystal system
trigonal
Volume
271.77
ų
Cell a
6.6312
Å
Cell b
6.6312
Å
Cell c
7.1395
Å
α angle
89.95
°
β angle
89.95
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPtO6
Ca
2.00 · 12.5%
Pt
2.00 · 12.5%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-1.2922
eV/atom
Corrected total energy
-96.3540
eV
Raw total energy
-87.9266
eV

Electronic Structure

Indirect band gap
2.0185
eV
Direct band gap
2.0188
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_164_spg15

Decomposition

CaO8 PtO4 Ca2Pt3O8

Computed at

2023-05-07 09:57:43.942522

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: agm005259800).

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 agm005259800
data_agm005259800
_cell_length_a     6.63124
_cell_length_b     6.63124
_cell_length_c     7.13953
_cell_angle_alpha  89.94693
_cell_angle_beta   89.94693
_cell_angle_gamma  120.04332
_cell_volume       271.76838
_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 0.33324 0.66676 0.25000 1.00000
  Ca2 Ca 0.66676 0.33324 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19960 0.28515 0.33776 1.00000
  O2 O 0.71465 0.91359 0.33850 1.00000
  O3 O 0.08592 0.80079 0.33830 1.00000
  O4 O 0.28515 0.19960 0.83776 1.00000
  O5 O 0.80079 0.08592 0.83830 1.00000
  O6 O 0.91359 0.71465 0.83850 1.00000
  O7 O 0.80040 0.71485 0.66224 1.00000
  O8 O 0.28535 0.08641 0.66150 1.00000
  O9 O 0.91408 0.19921 0.66170 1.00000
  O10 O 0.71485 0.80040 0.16224 1.00000
  O11 O 0.19921 0.91408 0.16170 1.00000
  O12 O 0.08641 0.28535 0.16150 1.00000
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