Navigation

HEAS Data Platform · Materials Science Database

K4Ba12In

Alexandria ALEX

Alex-ID: agm099516554 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
K4Ba12In
Alex-ID
agm099516554
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
1,131.41
ų
Cell a
12.8860
Å
Cell b
12.8860
Å
Cell c
6.8138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ba12In
K
4.00 · 23.5%
Ba
12.00 · 70.6%
In
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
0.0660
eV/atom
Corrected total energy
-29.1288
eV
Raw total energy
-29.1288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7430
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Ba3In K Ba

Computed at

2025-04-16 06:51:38

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: agm099516554).

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 agm099516554
data_agm099516554
_cell_length_a     12.88598
_cell_length_b     12.88598
_cell_length_c     6.81376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1131.41379
_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 0.75075 0.75075 0.00000 1.00000
  K2 K 0.24925 0.75075 0.00000 1.00000
  K3 K 0.75075 0.24925 0.00000 1.00000
  K4 K 0.24925 0.24925 0.00000 1.00000
  Ba1 Ba 0.00000 0.73649 0.50000 1.00000
  Ba2 Ba 0.50000 0.74431 0.50000 1.00000
  Ba3 Ba 0.00000 0.26351 0.50000 1.00000
  Ba4 Ba 0.50000 0.25569 0.50000 1.00000
  Ba5 Ba 0.73649 0.00000 0.50000 1.00000
  Ba6 Ba 0.26351 0.00000 0.50000 1.00000
  Ba7 Ba 0.74431 0.50000 0.50000 1.00000
  Ba8 Ba 0.25569 0.50000 0.50000 1.00000
  Ba9 Ba 0.00000 0.00000 0.00000 1.00000
  Ba10 Ba 0.50000 0.00000 0.00000 1.00000
  Ba11 Ba 0.00000 0.50000 0.00000 1.00000
  Ba12 Ba 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
Get direct link