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GePtO2

Alexandria ALEX

Alex-ID: agm002115151 · Space group: P1 (#1)

Basic Information

Formula
GePtO2
Alex-ID
agm002115151
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.32
ų
Cell a
2.8688
Å
Cell b
5.9374
Å
Cell c
6.1759
Å
α angle
77.87
°
β angle
88.27
°
γ angle
84.21
°

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
0.4273
eV/atom
Formation energy
-1.1377
eV/atom
Corrected total energy
-50.3455
eV
Raw total energy
-47.5363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0941
eV
DOS at Fermi level
2.3025
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_6129_spg1

Decomposition

Pt GeO2

Computed at

2021-11-12 11:35:55.370063

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: agm002115151).

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 agm002115151
data_agm002115151
_cell_length_a     2.86879
_cell_length_b     5.93741
_cell_length_c     6.17591
_cell_angle_alpha  77.86577
_cell_angle_beta   88.27021
_cell_angle_gamma  84.20655
_cell_volume       102.31557
_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 0.33708 0.26698 0.21976 1.00000
  Ge2 Ge 0.15451 0.60874 0.56428 1.00000
  Pt1 Pt 0.11423 0.95842 0.74702 1.00000
  Pt2 Pt 0.65155 0.63116 0.03979 1.00000
  O1 O 0.67489 0.49238 0.76411 1.00000
  O2 O 0.21860 0.27761 0.50685 1.00000
  O3 O 0.63641 0.70013 0.35807 1.00000
  O4 O 0.88249 0.10472 0.15721 1.00000
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