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K(BaPd)2

Alexandria ALEX

Alex-ID: agm002986243 · Space group: P4/mbm (#127)

Basic Information

Formula
K(BaPd)2
Alex-ID
agm002986243
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
347.38
ų
Cell a
8.8802
Å
Cell b
8.8802
Å
Cell c
4.4051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(BaPd)2
K
2.00 · 20.0%
Ba
4.00 · 40.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.3145
eV/atom
Corrected total energy
-33.8117
eV
Raw total energy
-33.8117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
8.0759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

BaPd K

Computed at

2016-12-19 13:59:29

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: agm002986243).

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 agm002986243
data_agm002986243
_cell_length_a     8.88020
_cell_length_b     8.88020
_cell_length_c     4.40512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.37921
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.15995 0.65995 0.50000 1.00000
  Ba2 Ba 0.65995 0.84005 0.50000 1.00000
  Ba3 Ba 0.84005 0.34005 0.50000 1.00000
  Ba4 Ba 0.34005 0.15995 0.50000 1.00000
  Pd1 Pd 0.38198 0.88198 0.00000 1.00000
  Pd2 Pd 0.88198 0.61802 0.00000 1.00000
  Pd3 Pd 0.61802 0.11802 0.00000 1.00000
  Pd4 Pd 0.11802 0.38198 0.00000 1.00000
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