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Ac2Pt3O8

Alexandria ALEX

Alex-ID: agm005646427 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pt3O8
Alex-ID
agm005646427
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.73
ų
Cell a
6.1672
Å
Cell b
6.2872
Å
Cell c
6.2089
Å
α angle
120.42
°
β angle
105.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pt3O8
Ac
2.00 · 15.4%
Pt
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-1.9893
eV/atom
Corrected total energy
-92.0070
eV
Raw total energy
-86.3886
eV

Electronic Structure

Indirect band gap
0.9960
eV
Direct band gap
0.9960
eV
DOS at Fermi level
-0.0050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_351_spg12

Decomposition

Ac5(PtO6)2 Ac4Pt6O19 Pt

Computed at

2023-06-16 04:05:20.590897

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: agm005646427).

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 agm005646427
data_agm005646427
_cell_length_a     6.16723
_cell_length_b     6.28722
_cell_length_c     6.20886
_cell_angle_alpha  120.41838
_cell_angle_beta   105.98953
_cell_angle_gamma  90.00001
_cell_volume       196.73179
_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
  Ac1 Ac 0.34026 0.29969 0.59937 1.00000
  Ac2 Ac 0.65974 0.70031 0.40063 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 1.00000 0.24818 0.00000 1.00000
  Pt3 Pt 0.00000 0.75182 1.00000 1.00000
  O1 O 0.98445 0.61806 0.23613 1.00000
  O2 O 0.01555 0.38194 0.76387 1.00000
  O3 O 0.98371 0.11773 0.23546 1.00000
  O4 O 0.01629 0.88227 0.76454 1.00000
  O5 O 0.64412 0.68190 0.82719 1.00000
  O6 O 0.64412 0.14529 0.82719 1.00000
  O7 O 0.35588 0.85471 0.17281 1.00000
  O8 O 0.35588 0.31810 0.17281 1.00000
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