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KMnPd

Alexandria ALEX

Alex-ID: agm003085403 · Space group: P-1 (#2)

Basic Information

Formula
KMnPd
Alex-ID
agm003085403
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.52
ų
Cell a
3.1251
Å
Cell b
13.3274
Å
Cell c
3.1183
Å
α angle
91.71
°
β angle
93.60
°
γ angle
88.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnPd
K
2.00 · 33.3%
Mn
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5042
eV/atom
Formation energy
0.3771
eV/atom
Corrected total energy
-28.6668
eV
Raw total energy
-28.6668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
5.2687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_185_spg129

Decomposition

Mn7Pd9 K Mn

Computed at

2015-05-09 23:54:23

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: agm003085403).

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 agm003085403
data_agm003085403
_cell_length_a     3.12512
_cell_length_b     13.32736
_cell_length_c     3.11831
_cell_angle_alpha  91.71015
_cell_angle_beta   93.59522
_cell_angle_gamma  88.49315
_cell_volume       129.52419
_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 0.62566 0.68248 0.63970 1.00000
  K2 K 0.07117 0.00420 0.21695 1.00000
  Mn1 Mn 0.04621 0.30655 0.24276 1.00000
  Mn2 Mn 0.64829 0.38013 0.61161 1.00000
  Pd1 Pd 0.55573 0.18765 0.72939 1.00000
  Pd2 Pd 0.13956 0.49905 0.12584 1.00000
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