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KBa5Pt3

Alexandria ALEX

Alex-ID: agm072228516 · Space group: P-6m2 (#187)

Basic Information

Formula
KBa5Pt3
Alex-ID
agm072228516
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
428.00
ų
Cell a
7.1782
Å
Cell b
7.1782
Å
Cell c
9.5894
Å
α angle
89.86
°
β angle
89.86
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa5Pt3
K
1.00 · 11.1%
Ba
5.00 · 55.6%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1674
eV/atom
Formation energy
-0.4136
eV/atom
Corrected total energy
-32.7021
eV
Raw total energy
-32.7021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

BaPt Ba2Pt K

Computed at

2024-09-24 12:43:32.942376

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: agm072228516).

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 agm072228516
data_agm072228516
_cell_length_a     7.17825
_cell_length_b     7.17825
_cell_length_c     9.58938
_cell_angle_alpha  89.86224
_cell_angle_beta   89.86224
_cell_angle_gamma  60.02108
_cell_volume       428.00425
_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 0.99980 0.99980 0.00003 1.00000
  Ba1 Ba 0.00002 0.00002 0.50000 1.00000
  Ba2 Ba 0.66731 0.66731 0.22932 1.00000
  Ba3 Ba 0.33277 0.33277 0.69774 1.00000
  Ba4 Ba 0.33369 0.33369 0.30230 1.00000
  Ba5 Ba 0.66597 0.66597 0.77067 1.00000
  Pt1 Pt 0.93480 0.53260 0.49999 1.00000
  Pt2 Pt 0.53254 0.53254 0.50003 1.00000
  Pt3 Pt 0.53260 0.93480 0.49999 1.00000
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