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InCu2PdO6

Alexandria ALEX

Alex-ID: agm004975596 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
InCu2PdO6
Alex-ID
agm004975596
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
267.18
ų
Cell a
5.8460
Å
Cell b
7.0734
Å
Cell c
7.0734
Å
α angle
81.25
°
β angle
73.15
°
γ angle
73.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCu2PdO6
In
2.00 · 10.0%
Cu
4.00 · 20.0%
Pd
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2133
eV/atom
Formation energy
-0.9561
eV/atom
Corrected total energy
-111.1847
eV
Raw total energy
-102.7572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
11.5752
Total magnetisation
4.9774
μB

Additional Information

Prototype ID

ABC2D6_568_spg15

Decomposition

Cu5O6 CuO5 In2Pd2O7

Computed at

2022-07-29 18:09:12.920222

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: agm004975596).

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 agm004975596
data_agm004975596
_cell_length_a     5.84597
_cell_length_b     7.07343
_cell_length_c     7.07343
_cell_angle_alpha  81.24853
_cell_angle_beta   73.15164
_cell_angle_gamma  73.15164
_cell_volume       267.17982
_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
  In1 In 0.25000 0.90208 0.09792 1.00000
  In2 In 0.75000 0.09792 0.90208 1.00000
  Cu1 Cu 0.35408 0.75827 0.62398 1.00000
  Cu2 Cu 0.14592 0.37602 0.24173 1.00000
  Cu3 Cu 0.64592 0.24173 0.37602 1.00000
  Cu4 Cu 0.85408 0.62398 0.75827 1.00000
  Pd1 Pd 0.25000 0.25490 0.74510 1.00000
  Pd2 Pd 0.75000 0.74510 0.25490 1.00000
  O1 O 0.17827 0.97728 0.80216 1.00000
  O2 O 0.32173 0.19784 0.02272 1.00000
  O3 O 0.82173 0.02272 0.19784 1.00000
  O4 O 0.67827 0.80216 0.97728 1.00000
  O5 O 0.38330 0.84519 0.35413 1.00000
  O6 O 0.11670 0.64587 0.15481 1.00000
  O7 O 0.61670 0.15481 0.64587 1.00000
  O8 O 0.88330 0.35413 0.84519 1.00000
  O9 O 0.21161 0.55397 0.73097 1.00000
  O10 O 0.28839 0.26903 0.44603 1.00000
  O11 O 0.78839 0.44603 0.26903 1.00000
  O12 O 0.71161 0.73097 0.55397 1.00000
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