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NiPdO2

Alexandria ALEX

Alex-ID: agm002170171 · Space group: C2/m (#12)

Basic Information

Formula
NiPdO2
Alex-ID
agm002170171
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.36
ų
Cell a
3.0681
Å
Cell b
6.3210
Å
Cell c
6.2513
Å
α angle
115.44
°
β angle
104.23
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPdO2
Ni
2.00 · 25.0%
O
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4789
eV/atom
Formation energy
-0.3512
eV/atom
Corrected total energy
-44.5959
eV
Raw total energy
-37.4587
eV

Electronic Structure

Indirect band gap
0.1751
eV
Direct band gap
0.4161
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2_558_spg12

Decomposition

PdO NiO

Computed at

2018-05-31 00:39:45

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: agm002170171).

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 agm002170171
data_agm002170171
_cell_length_a     3.06813
_cell_length_b     6.32103
_cell_length_c     6.25128
_cell_angle_alpha  115.44172
_cell_angle_beta   104.23158
_cell_angle_gamma  89.94273
_cell_volume       105.35807
_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
  Ni1 Ni 0.27178 0.16331 0.54041 1.00000
  Ni2 Ni 0.72822 0.83669 0.45959 1.00000
  O1 O 0.55646 0.73816 0.11352 1.00000
  O2 O 0.88201 0.83288 0.76395 1.00000
  O3 O 0.11799 0.16712 0.23605 1.00000
  O4 O 0.44354 0.26184 0.88648 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
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