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GePtO2

Alexandria ALEX

Alex-ID: agm002115155 · Space group: P1 (#1)

Basic Information

Formula
GePtO2
Alex-ID
agm002115155
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.60
ų
Cell a
4.5372
Å
Cell b
4.9841
Å
Cell c
5.3915
Å
α angle
99.11
°
β angle
110.75
°
γ angle
103.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GePtO2
Ge
2.00 · 25.0%
Pt
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3590
eV/atom
Formation energy
-1.2060
eV/atom
Corrected total energy
-50.8918
eV
Raw total energy
-48.0827
eV

Electronic Structure

Indirect band gap
0.7640
eV
Direct band gap
1.0132
eV
DOS at Fermi level
-0.0372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6131_spg1

Decomposition

Pt GeO2

Computed at

2021-11-12 11:27:15.701231

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: agm002115155).

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 agm002115155
data_agm002115155
_cell_length_a     4.53723
_cell_length_b     4.98414
_cell_length_c     5.39150
_cell_angle_alpha  99.11408
_cell_angle_beta   110.74734
_cell_angle_gamma  103.92720
_cell_volume       106.60360
_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
  Ge1 Ge 0.97365 0.11496 0.42370 1.00000
  Ge2 Ge 0.83343 0.66459 0.80371 1.00000
  Pt1 Pt 0.32148 0.99861 0.82319 1.00000
  Pt2 Pt 0.30210 0.36719 0.20678 1.00000
  O1 O 0.74823 0.36302 0.46668 1.00000
  O2 O 0.45342 0.70863 0.57207 1.00000
  O3 O 0.84588 0.38387 0.97415 1.00000
  O4 O 0.66901 0.84552 0.10414 1.00000
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