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K2Ba(AsPd)2

Alexandria ALEX

Alex-ID: agm024298185 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Ba(AsPd)2
Alex-ID
agm024298185
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
231.32
ų
Cell a
14.1210
Å
Cell b
14.1210
Å
Cell c
14.1210
Å
α angle
17.86
°
β angle
17.86
°
γ angle
17.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba(AsPd)2
K
2.00 · 28.6%
Ba
1.00 · 14.3%
As
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.5817
eV/atom
Corrected total energy
-27.8840
eV
Raw total energy
-27.8840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.4544
Total magnetisation
0.1592
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

K2AsPd BaAsPd

Computed at

2024-10-14 04:40:11.115531

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: agm024298185).

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 agm024298185
data_agm024298185
_cell_length_a     14.12097
_cell_length_b     14.12097
_cell_length_c     14.12097
_cell_angle_alpha  17.86375
_cell_angle_beta   17.86375
_cell_angle_gamma  17.86375
_cell_volume       231.31788
_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 0.11139 0.11139 0.11139 1.00000
  K2 K 0.88861 0.88861 0.88861 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  As1 As 0.72442 0.72442 0.72442 1.00000
  As2 As 0.27558 0.27558 0.27558 1.00000
  Pd1 Pd 0.60892 0.60892 0.60892 1.00000
  Pd2 Pd 0.39108 0.39108 0.39108 1.00000
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