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GePtO2

Alexandria ALEX

Alex-ID: agm002115149 · Space group: Cmc2_1 (#36)

Basic Information

Formula
GePtO2
Alex-ID
agm002115149
Elements
3
Sites
16
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
219.48
ų
Cell a
3.0081
Å
Cell b
12.6846
Å
Cell c
5.7519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GePtO2
Ge
4.00 · 25.0%
Pt
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3709
eV/atom
Formation energy
-1.1941
eV/atom
Corrected total energy
-101.5922
eV
Raw total energy
-95.9739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4713
eV
DOS at Fermi level
4.7063
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_6127_spg36

Decomposition

Pt GeO2

Computed at

2021-11-12 11:32:59.947154

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: agm002115149).

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 agm002115149
data_agm002115149
_cell_length_a     3.00812
_cell_length_b     12.68458
_cell_length_c     5.75194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.47536
_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 0.00000 0.34673 0.23024 1.00000
  Ge2 Ge 0.00000 0.65327 0.73024 1.00000
  Ge3 Ge 0.50000 0.84673 0.23024 1.00000
  Ge4 Ge 0.50000 0.15327 0.73024 1.00000
  Pt1 Pt 0.00000 0.59568 0.11355 1.00000
  Pt2 Pt 0.00000 0.40432 0.61355 1.00000
  Pt3 Pt 0.50000 0.09568 0.11355 1.00000
  Pt4 Pt 0.50000 0.90432 0.61355 1.00000
  O1 O 0.00000 0.55834 0.49888 1.00000
  O2 O 0.00000 0.44166 0.99888 1.00000
  O3 O 0.50000 0.05834 0.49888 1.00000
  O4 O 0.50000 0.94166 0.99888 1.00000
  O5 O 0.00000 0.75985 0.17740 1.00000
  O6 O 0.00000 0.24015 0.67740 1.00000
  O7 O 0.50000 0.25985 0.17740 1.00000
  O8 O 0.50000 0.74015 0.67740 1.00000
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