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KBa3Pd

Alexandria ALEX

Alex-ID: agm005771645 · Space group: R-3 (#148)

Basic Information

Formula
KBa3Pd
Alex-ID
agm005771645
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
622.44
ų
Cell a
7.9749
Å
Cell b
7.9749
Å
Cell c
12.2029
Å
α angle
70.93
°
β angle
70.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa3Pd
K
2.00 · 20.0%
Ba
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.2102
eV/atom
Corrected total energy
-26.2285
eV
Raw total energy
-26.2285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0536
eV
DOS at Fermi level
7.6064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Ba3Pd K

Computed at

2023-07-04 09:37:44.124360

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: agm005771645).

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 agm005771645
data_agm005771645
_cell_length_a     7.97490
_cell_length_b     7.97490
_cell_length_c     12.20288
_cell_angle_alpha  70.92757
_cell_angle_beta   70.92757
_cell_angle_gamma  60.00000
_cell_volume       622.43559
_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 0.33401 0.33401 0.99796 1.00000
  K2 K 0.66597 0.66597 0.00209 1.00000
  Ba1 Ba 0.10713 0.44610 0.65638 1.00000
  Ba2 Ba 0.79039 0.10713 0.65638 1.00000
  Ba3 Ba 0.55389 0.20960 0.34365 1.00000
  Ba4 Ba 0.20960 0.89285 0.34365 1.00000
  Ba5 Ba 0.89285 0.55389 0.34365 1.00000
  Ba6 Ba 0.44610 0.79039 0.65638 1.00000
  Pd1 Pd 0.16707 0.16707 0.49880 1.00000
  Pd2 Pd 0.83292 0.83292 0.50123 1.00000
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