Navigation

HEAS Data Platform · Materials Science Database

KBa4Au5

Alexandria ALEX

Alex-ID: agm003646271 · Space group: P4/mmm (#123)

Basic Information

Formula
KBa4Au5
Alex-ID
agm003646271
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
330.39
ų
Cell a
4.0572
Å
Cell b
4.0572
Å
Cell c
20.0711
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa4Au5
K
1.00 · 10.0%
Ba
4.00 · 40.0%
Au
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.6146
eV/atom
Corrected total energy
-31.3259
eV
Raw total energy
-31.3259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
7.2643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

BaAu BaAu2 K

Computed at

2022-04-06 17:02:56.735960

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: agm003646271).

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 agm003646271
data_agm003646271
_cell_length_a     4.05721
_cell_length_b     4.05721
_cell_length_c     20.07110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.38894
_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
  Ba1 Ba 0.00000 0.00000 0.20024 1.00000
  Ba2 Ba 0.00000 0.00000 0.39983 1.00000
  Ba3 Ba 0.00000 0.00000 0.60017 1.00000
  Ba4 Ba 0.00000 0.00000 0.79976 1.00000
  Au1 Au 0.50000 0.50000 0.11029 1.00000
  Au2 Au 0.50000 0.50000 0.29991 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.50000 0.50000 0.70009 1.00000
  Au5 Au 0.50000 0.50000 0.88971 1.00000
Get direct link