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KCo(H2Pd)2

Alexandria ALEX

Alex-ID: agm007464585 · Space group: C2 (#5)

Basic Information

Formula
KCo(H2Pd)2
Alex-ID
agm007464585
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
107.77
ų
Cell a
4.6515
Å
Cell b
4.6515
Å
Cell c
6.7766
Å
α angle
63.34
°
β angle
63.34
°
γ angle
59.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCo(H2Pd)2
K
1.00 · 12.5%
Co
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.0981
eV/atom
Corrected total energy
-32.3553
eV
Raw total energy
-32.3553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
2.6812
Total magnetisation
1.0474
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

K(H3Pd)2 K2H4Pd Co HPd

Computed at

2024-03-15 17:44:37.817851

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: agm007464585).

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 agm007464585
data_agm007464585
_cell_length_a     4.65155
_cell_length_b     4.65155
_cell_length_c     6.77665
_cell_angle_alpha  63.34364
_cell_angle_beta   63.34364
_cell_angle_gamma  59.07110
_cell_volume       107.76531
_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 0.09620 0.90380 0.00000 1.00000
  Co1 Co 0.50995 0.49005 0.50000 1.00000
  H1 H 0.75403 0.41530 0.65026 1.00000
  H2 H 0.40201 0.86102 0.30564 1.00000
  H3 H 0.58470 0.24597 0.34974 1.00000
  H4 H 0.13898 0.59799 0.69436 1.00000
  Pd1 Pd 0.82219 0.80807 0.55004 1.00000
  Pd2 Pd 0.19193 0.17781 0.44996 1.00000
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