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CaPtO

Alexandria ALEX

Alex-ID: agm003129751 · Space group: P2_1/m (#11)

Basic Information

Formula
CaPtO
Alex-ID
agm003129751
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
100.96
ų
Cell a
3.9280
Å
Cell b
4.5071
Å
Cell c
5.8277
Å
α angle
90.06
°
β angle
101.89
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPtO
Ca
2.00 · 33.3%
Pt
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5561
eV/atom
Formation energy
-1.6506
eV/atom
Corrected total energy
-36.0002
eV
Raw total energy
-34.5956
eV

Electronic Structure

Indirect band gap
0.3526
eV
Direct band gap
0.3871
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1943_spg63

Decomposition

Pt CaO

Computed at

2015-04-09 22:50:22

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: agm003129751).

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 agm003129751
data_agm003129751
_cell_length_a     3.92799
_cell_length_b     4.50712
_cell_length_c     5.82768
_cell_angle_alpha  90.06283
_cell_angle_beta   101.88704
_cell_angle_gamma  90.04263
_cell_volume       100.96022
_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 0.72517 0.57079 0.19522 1.00000
  Ca2 Ca 0.43326 0.07127 0.50231 1.00000
  Pt1 Pt 0.13008 0.57078 0.75568 1.00000
  Pt2 Pt 0.02836 0.07120 0.94185 1.00000
  O1 O 0.30781 0.57129 0.44502 1.00000
  O2 O 0.85056 0.07079 0.25249 1.00000
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