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HEAS Data Platform · Materials Science Database

K2MnNiPdO6

Alexandria ALEX

Alex-ID: agm010889174 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
K2MnNiPdO6
Alex-ID
agm010889174
Elements
5
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.44
ų
Cell a
7.7322
Å
Cell b
7.7322
Å
Cell c
7.1311
Å
α angle
64.80
°
β angle
115.20
°
γ angle
157.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnNiPdO6
K
2.00 · 18.2%
Mn
1.00 · 9.1%
Ni
1.00 · 9.1%
Pd
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-1.4529
eV/atom
Corrected total energy
-68.0815
eV
Raw total energy
-60.0229
eV

Electronic Structure

Indirect band gap
0.2720
eV
Direct band gap
0.5651
eV
DOS at Fermi level
0.4873
Total magnetisation
5.0027
μB

Additional Information

Prototype ID

ABCD2E6_12_spg8

Decomposition

K2Mn2NiO6 K2Ni(PdO3)2

Computed at

2025-03-01 17:55:54

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: agm010889174).

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 agm010889174
data_agm010889174
_cell_length_a     7.73221
_cell_length_b     7.73221
_cell_length_c     7.13108
_cell_angle_alpha  64.79578
_cell_angle_beta   115.20422
_cell_angle_gamma  157.09775
_cell_volume       149.43726
_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
  K1 K 0.45359 0.54641 0.41698 1.00000
  K2 K 0.20339 0.79661 0.90459 1.00000
  Mn1 Mn 0.66885 0.33115 0.34283 1.00000
  Ni1 Ni 0.33044 0.66956 0.66260 1.00000
  Pd1 Pd 0.99713 0.00287 0.00352 1.00000
  O1 O 0.40655 0.59345 0.99351 1.00000
  O2 O 0.07942 0.92058 0.32801 1.00000
  O3 O 0.73014 0.26986 0.63045 1.00000
  O4 O 0.24864 0.75136 0.33117 1.00000
  O5 O 0.92715 0.07285 0.69223 1.00000
  O6 O 0.59155 0.40845 0.02744 1.00000
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