Navigation

HEAS Data Platform · Materials Science Database

KBaCu

Alexandria ALEX

Alex-ID: agm005659008 · Space group: P-3m1 (#164)

Basic Information

Formula
KBaCu
Alex-ID
agm005659008
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
285.01
ų
Cell a
4.5140
Å
Cell b
4.5140
Å
Cell c
16.1519
Å
α angle
89.97
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaCu
K
2.00 · 33.3%
Ba
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.0152
eV/atom
Corrected total energy
-14.4607
eV
Raw total energy
-14.4607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.9831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1019_spg164

Decomposition

BaCu K

Computed at

2023-06-19 10:30:13.703298

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: agm005659008).

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 agm005659008
data_agm005659008
_cell_length_a     4.51397
_cell_length_b     4.51403
_cell_length_c     16.15193
_cell_angle_alpha  89.97421
_cell_angle_beta   89.99524
_cell_angle_gamma  59.99625
_cell_volume       285.01088
_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 0.62799 0.97741 0.66707 1.00000
  K2 K 0.96056 0.31147 0.91452 1.00000
  Ba1 Ba 0.29598 0.64472 0.41931 1.00000
  Ba2 Ba 0.29583 0.64566 0.16224 1.00000
  Cu1 Cu 0.62938 0.97953 0.29085 1.00000
  Cu2 Cu 0.96273 0.31288 0.29071 1.00000
Get direct link