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K2Ba5I12

Alexandria ALEX

Alex-ID: agm005652015 · Space group: C2/m (#12)

Basic Information

Formula
K2Ba5I12
Alex-ID
agm005652015
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,020.53
ų
Cell a
9.9995
Å
Cell b
10.5270
Å
Cell c
12.0533
Å
α angle
110.92
°
β angle
90.00
°
γ angle
118.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba5I12
K
2.00 · 10.5%
Ba
5.00 · 26.3%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-1.6695
eV/atom
Corrected total energy
-62.1395
eV
Raw total energy
-62.1395
eV

Electronic Structure

Indirect band gap
3.4797
eV
Direct band gap
3.4797
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_155_spg12

Decomposition

BaI2 KI

Computed at

2023-06-25 20:13:48.134489

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: agm005652015).

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 agm005652015
data_agm005652015
_cell_length_a     9.99949
_cell_length_b     10.52702
_cell_length_c     12.05331
_cell_angle_alpha  110.91881
_cell_angle_beta   90.00000
_cell_angle_gamma  118.35572
_cell_volume       1020.52519
_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 0.76934 1.00000 1.00000 1.00000
  K2 K 0.23066 0.00000 0.00000 1.00000
  Ba1 Ba 0.30285 0.60570 0.62237 1.00000
  Ba2 Ba 0.27907 0.55815 0.05231 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.72093 0.44185 0.94769 1.00000
  Ba5 Ba 0.69715 0.39430 0.37763 1.00000
  I1 I 0.92176 0.84351 0.16585 1.00000
  I2 I 0.06925 0.59443 0.84890 1.00000
  I3 I 0.52517 0.59443 0.84890 1.00000
  I4 I 0.08258 0.72591 0.51263 1.00000
  I5 I 0.64333 0.72591 0.51263 1.00000
  I6 I 0.51431 0.02862 0.81304 1.00000
  I7 I 0.48569 0.97138 0.18696 1.00000
  I8 I 0.91742 0.27409 0.48737 1.00000
  I9 I 0.35667 0.27409 0.48737 1.00000
  I10 I 0.93075 0.40557 0.15110 1.00000
  I11 I 0.47483 0.40557 0.15110 1.00000
  I12 I 0.07824 0.15649 0.83415 1.00000
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