Navigation

HEAS Data Platform · Materials Science Database

CaZnPtO4

Alexandria ALEX

Alex-ID: agm067844800 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaZnPtO4
Alex-ID
agm067844800
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
184.67
ų
Cell a
6.4682
Å
Cell b
6.4682
Å
Cell c
6.4682
Å
α angle
122.90
°
β angle
121.40
°
γ angle
86.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZnPtO4
Ca
2.00 · 14.3%
Zn
2.00 · 14.3%
Pt
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-1.8724
eV/atom
Corrected total energy
-84.6164
eV
Raw total energy
-78.9980
eV

Electronic Structure

Indirect band gap
1.1923
eV
Direct band gap
1.6018
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Ca6PtO8 Ca2Pt3O8 ZnO

Computed at

2025-02-28 03:31:44

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: agm067844800).

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 agm067844800
data_agm067844800
_cell_length_a     6.46822
_cell_length_b     6.46822
_cell_length_c     6.46822
_cell_angle_alpha  122.90459
_cell_angle_beta   121.39851
_cell_angle_gamma  86.31741
_cell_volume       184.67346
_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 0.39168 0.14168 0.25000 1.00000
  Ca2 Ca 0.60832 0.85832 0.75000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  O1 O 0.80825 0.28276 0.52549 1.00000
  O2 O 0.24045 0.70318 0.96273 1.00000
  O3 O 0.24045 0.27772 0.53727 1.00000
  O4 O 0.25727 0.28276 0.97451 1.00000
  O5 O 0.74273 0.71724 0.02549 1.00000
  O6 O 0.75955 0.29682 0.03727 1.00000
  O7 O 0.75955 0.72228 0.46273 1.00000
  O8 O 0.19175 0.71724 0.47451 1.00000
Get direct link