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Ac2PtPbO8

Alexandria ALEX

Alex-ID: agm004890928 · Space group: P2/m (#10)

Basic Information

Formula
Ac2PtPbO8
Alex-ID
agm004890928
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
182.81
ų
Cell a
4.5920
Å
Cell b
5.4823
Å
Cell c
7.2826
Å
α angle
89.99
°
β angle
89.99
°
γ angle
94.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PtPbO8
Ac
2.00 · 16.7%
Pt
1.00 · 8.3%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1959
eV/atom
Formation energy
-2.1061
eV/atom
Corrected total energy
-82.9522
eV
Raw total energy
-77.3339
eV

Electronic Structure

Indirect band gap
0.0193
eV
Direct band gap
0.0302
eV
DOS at Fermi level
1.6601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_392_spg10

Decomposition

PtO4 Ac2Pb2O7 AcO3 Ac4Pt6O19

Computed at

2023-01-05 23:14:48.036379

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: agm004890928).

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 agm004890928
data_agm004890928
_cell_length_a     4.59200
_cell_length_b     5.48229
_cell_length_c     7.28256
_cell_angle_alpha  89.98545
_cell_angle_beta   89.99479
_cell_angle_gamma  94.35646
_cell_volume       182.80600
_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 0.49972 0.49991 0.75799 1.00000
  Ac2 Ac 0.50028 0.50009 0.24201 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.04775 0.76238 0.21459 1.00000
  O2 O 0.58005 0.88868 0.99970 1.00000
  O3 O 0.95230 0.23752 0.21456 1.00000
  O4 O 0.95225 0.23762 0.78541 1.00000
  O5 O 0.41995 0.11132 0.00030 1.00000
  O6 O 0.04770 0.76248 0.78544 1.00000
  O7 O 0.59514 0.75248 0.50001 1.00000
  O8 O 0.40486 0.24752 0.49999 1.00000
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