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KBaZn

Alexandria ALEX

Alex-ID: agm070102503 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
KBaZn
Alex-ID
agm070102503
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
308.54
ų
Cell a
4.6928
Å
Cell b
4.6928
Å
Cell c
16.1780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaZn
K
2.00 · 33.3%
Ba
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.1164
eV/atom
Corrected total energy
-9.3049
eV
Raw total energy
-9.3049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0859
eV
DOS at Fermi level
3.7140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_180_spg12

Decomposition

BaZn K

Computed at

2024-07-21 12:02:58.993977

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: agm070102503).

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 agm070102503
data_agm070102503
_cell_length_a     4.69277
_cell_length_b     4.69277
_cell_length_c     16.17795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       308.54151
_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 0.33333 0.66667 0.38207 1.00000
  K2 K 0.66667 0.33333 0.61793 1.00000
  Ba1 Ba 0.00000 0.00000 0.86890 1.00000
  Ba2 Ba 0.00000 0.00000 0.13110 1.00000
  Zn1 Zn 0.33333 0.66667 0.00014 1.00000
  Zn2 Zn 0.66667 0.33333 0.99986 1.00000
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