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K(Ba2Pt)4

Alexandria ALEX

Alex-ID: agm006044690 · Space group: C2/m (#12)

Basic Information

Formula
K(Ba2Pt)4
Alex-ID
agm006044690
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
614.81
ų
Cell a
4.6604
Å
Cell b
11.5762
Å
Cell c
11.9230
Å
α angle
82.20
°
β angle
78.73
°
γ angle
78.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Ba2Pt)4
K
1.00 · 7.7%
Ba
8.00 · 61.5%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.5669
eV/atom
Corrected total energy
-48.2058
eV
Raw total energy
-48.2058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_194_spg8

Decomposition

Ba2Pt K

Computed at

2023-08-30 11:10:37.222660

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: agm006044690).

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 agm006044690
data_agm006044690
_cell_length_a     4.66038
_cell_length_b     11.57624
_cell_length_c     11.92298
_cell_angle_alpha  82.20320
_cell_angle_beta   78.72976
_cell_angle_gamma  78.38756
_cell_volume       614.80977
_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 0.51583 0.00155 0.96680 1.00000
  Ba1 Ba 0.15200 0.32463 0.37136 1.00000
  Ba2 Ba 0.55514 0.65632 0.23340 1.00000
  Ba3 Ba 0.47626 0.34706 0.70043 1.00000
  Ba4 Ba 0.87935 0.67888 0.56242 1.00000
  Ba5 Ba 0.84901 0.98577 0.31621 1.00000
  Ba6 Ba 0.22801 0.64848 0.89549 1.00000
  Ba7 Ba 0.18238 0.01780 0.61745 1.00000
  Ba8 Ba 0.80349 0.35472 0.03830 1.00000
  Pt1 Pt 0.36806 0.82957 0.43431 1.00000
  Pt2 Pt 0.85278 0.50175 0.79268 1.00000
  Pt3 Pt 0.17867 0.50158 0.14107 1.00000
  Pt4 Pt 0.66331 0.17395 0.49943 1.00000
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