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Cr3(PtO4)2

Alexandria ALEX

Alex-ID: agm005644896 · Space group: C2/m (#12)

Basic Information

Formula
Cr3(PtO4)2
Alex-ID
agm005644896
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.86
ų
Cell a
4.9832
Å
Cell b
5.6815
Å
Cell c
5.6815
Å
α angle
66.05
°
β angle
92.19
°
γ angle
92.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3(PtO4)2
Cr
3.00 · 23.1%
Pt
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2185
eV/atom
Formation energy
-1.5037
eV/atom
Corrected total energy
-100.2601
eV
Raw total energy
-88.6028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
2.7038
Total magnetisation
9.8552
μB

Additional Information

Prototype ID

A2B3C8_164_spg12

Decomposition

Pt3O4 PtO2 Cr2O3

Computed at

2023-06-16 03:26:13.671223

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: agm005644896).

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 agm005644896
data_agm005644896
_cell_length_a     4.98323
_cell_length_b     5.68154
_cell_length_c     5.68154
_cell_angle_alpha  66.05423
_cell_angle_beta   92.18861
_cell_angle_gamma  92.18860
_cell_volume       146.86032
_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
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 1.00000 0.74634 0.25366 1.00000
  Cr3 Cr 0.00000 0.25366 0.74634 1.00000
  Pt1 Pt 0.49473 0.72605 0.72605 1.00000
  Pt2 Pt 0.50527 0.27395 0.27395 1.00000
  O1 O 0.83433 0.39887 0.39887 1.00000
  O2 O 0.16567 0.60113 0.60113 1.00000
  O3 O 0.81855 0.88923 0.88923 1.00000
  O4 O 0.18145 0.11077 0.11077 1.00000
  O5 O 0.66634 0.36113 0.90218 1.00000
  O6 O 0.66634 0.90218 0.36113 1.00000
  O7 O 0.33366 0.09782 0.63887 1.00000
  O8 O 0.33366 0.63887 0.09782 1.00000
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