Navigation

HEAS Data Platform · Materials Science Database

K(BaGa)2

Alexandria ALEX

Alex-ID: agm002986010 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
K(BaGa)2
Alex-ID
agm002986010
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
380.05
ų
Cell a
9.8785
Å
Cell b
9.8785
Å
Cell c
3.8945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(BaGa)2
K
2.00 · 20.0%
Ba
4.00 · 40.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1927
eV/atom
Formation energy
-0.1174
eV/atom
Corrected total energy
-23.1863
eV
Raw total energy
-23.1863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Ba8Ga7 BaGa2 K

Computed at

2017-11-04 14:51:01

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: agm002986010).

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 agm002986010
data_agm002986010
_cell_length_a     9.87850
_cell_length_b     9.87850
_cell_length_c     3.89451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.04532
_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
  K2 K 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.35430 0.85430 0.00000 1.00000
  Ba2 Ba 0.85430 0.64570 0.00000 1.00000
  Ba3 Ba 0.64570 0.14570 0.00000 1.00000
  Ba4 Ba 0.14570 0.35430 0.00000 1.00000
  Ga1 Ga 0.14746 0.64746 0.50000 1.00000
  Ga2 Ga 0.64746 0.85254 0.50000 1.00000
  Ga3 Ga 0.85254 0.35254 0.50000 1.00000
  Ga4 Ga 0.35254 0.14746 0.50000 1.00000
Get direct link