Navigation

HEAS Data Platform · Materials Science Database

CaCoAsPtO6

Alexandria ALEX

Alex-ID: agm011361563 · Space group: Pc (#7)

Basic Information

Formula
CaCoAsPtO6
Alex-ID
agm011361563
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
233.71
ų
Cell a
5.6528
Å
Cell b
5.3412
Å
Cell c
9.2651
Å
α angle
56.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCoAsPtO6
Ca
2.00 · 10.0%
Co
2.00 · 10.0%
As
2.00 · 10.0%
Pt
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2121
eV/atom
Formation energy
-1.6727
eV/atom
Corrected total energy
-132.6790
eV
Raw total energy
-120.5035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
5.0474
Total magnetisation
4.5436
μB

Additional Information

Prototype ID

ABCDE6_32_spg7

Decomposition

Ca2As2O7 CoPtO2 Co(PtO2)3 Co3O4

Computed at

2024-06-24 11:35:01.121557

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: agm011361563).

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 agm011361563
data_agm011361563
_cell_length_a     5.65280
_cell_length_b     5.34121
_cell_length_c     9.26509
_cell_angle_alpha  56.66320
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.70897
_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 0.68167 0.77590 0.24363 1.00000
  Ca2 Ca 0.31833 0.77590 0.74363 1.00000
  Co1 Co 0.73465 0.51139 0.99246 1.00000
  Co2 Co 0.26535 0.51139 0.49246 1.00000
  As1 As 0.15982 0.31498 0.19075 1.00000
  As2 As 0.84018 0.31498 0.69075 1.00000
  Pt1 Pt 0.74751 0.99254 0.50409 1.00000
  Pt2 Pt 0.25249 0.99254 0.00409 1.00000
  O1 O 0.17246 0.34794 0.75925 1.00000
  O2 O 0.97733 0.12749 0.08918 1.00000
  O3 O 0.92075 0.67733 0.48154 1.00000
  O4 O 0.42600 0.26748 0.05683 1.00000
  O5 O 0.43921 0.87760 0.43988 1.00000
  O6 O 0.70071 0.60735 0.74239 1.00000
  O7 O 0.82754 0.34794 0.25925 1.00000
  O8 O 0.02267 0.12749 0.58918 1.00000
  O9 O 0.07925 0.67733 0.98154 1.00000
  O10 O 0.56079 0.87760 0.93988 1.00000
  O11 O 0.57400 0.26748 0.55683 1.00000
  O12 O 0.29929 0.60735 0.24239 1.00000
Get direct link