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K8BaO4

Alexandria ALEX

Alex-ID: agm097969935 · Space group: Amm2 (#38)

Basic Information

Formula
K8BaO4
Alex-ID
agm097969935
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
445.40
ų
Cell a
4.0762
Å
Cell b
11.8311
Å
Cell c
10.2358
Å
α angle
115.54
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8BaO4
K
8.00 · 61.5%
Ba
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-1.2030
eV/atom
Corrected total energy
-46.2120
eV
Raw total energy
-43.4028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
1.7862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2042_spg38

Decomposition

K14Ba2O9 K4O BaO

Computed at

2025-06-17 20:15:50

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: agm097969935).

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 agm097969935
data_agm097969935
_cell_length_a     4.07624
_cell_length_b     11.83111
_cell_length_c     10.23583
_cell_angle_alpha  115.54044
_cell_angle_beta   90.00127
_cell_angle_gamma  89.98660
_cell_volume       445.40042
_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 0.73052 0.90540 0.41361 1.00000
  K2 K 0.73092 0.33026 0.12703 1.00000
  K3 K 0.73085 0.48404 0.70394 1.00000
  K4 K 0.23062 0.63506 0.51653 1.00000
  K5 K 0.23089 0.29678 0.36980 1.00000
  K6 K 0.73061 0.60460 0.26378 1.00000
  K7 K 0.23058 0.63511 0.04151 1.00000
  K8 K 0.23084 0.29665 0.85100 1.00000
  Ba1 Ba 0.73114 0.00960 0.96579 1.00000
  O1 O 0.23105 0.14386 0.03290 1.00000
  O2 O 0.73070 0.45532 0.95505 1.00000
  O3 O 0.73073 0.45523 0.42385 1.00000
  O4 O 0.23055 0.74809 0.33522 1.00000
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