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Gd2ZnPtO6

Alexandria ALEX

Alex-ID: agm005238281 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Gd2ZnPtO6
Alex-ID
agm005238281
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
245.47
ų
Cell a
5.8102
Å
Cell b
5.4262
Å
Cell c
9.4741
Å
α angle
55.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2ZnPtO6
Gd
4.00 · 20.0%
Zn
2.00 · 10.0%
Pt
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-2.5973
eV/atom
Corrected total energy
-182.5003
eV
Raw total energy
-174.0728
eV

Electronic Structure

Indirect band gap
1.6106
eV
Direct band gap
1.6195
eV
DOS at Fermi level
0.0000
Total magnetisation
27.9591
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

Gd2Pt2O7 ZnO Gd2O3

Computed at

2022-12-12 19:48:08.543349

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: agm005238281).

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 agm005238281
data_agm005238281
_cell_length_a     5.81018
_cell_length_b     5.42618
_cell_length_c     9.47408
_cell_angle_alpha  55.26830
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.47217
_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
  Gd1 Gd 0.42536 0.22799 0.74902 1.00000
  Gd2 Gd 0.57464 0.77201 0.25098 1.00000
  Gd3 Gd 0.92536 0.77201 0.75098 1.00000
  Gd4 Gd 0.07464 0.22799 0.24902 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  O1 O 0.04552 0.36801 0.75327 1.00000
  O2 O 0.95448 0.63199 0.24673 1.00000
  O3 O 0.54552 0.63199 0.74673 1.00000
  O4 O 0.45448 0.36801 0.25327 1.00000
  O5 O 0.69933 0.87992 0.93821 1.00000
  O6 O 0.30067 0.12008 0.06179 1.00000
  O7 O 0.19933 0.12008 0.56179 1.00000
  O8 O 0.80067 0.87992 0.43821 1.00000
  O9 O 0.19078 0.74919 0.94176 1.00000
  O10 O 0.80922 0.25081 0.05824 1.00000
  O11 O 0.69078 0.25081 0.55824 1.00000
  O12 O 0.30922 0.74919 0.44176 1.00000
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