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KBa2O5

Alexandria ALEX

Alex-ID: agm027983012 · Space group: P-1 (#2)

Basic Information

Formula
KBa2O5
Alex-ID
agm027983012
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.44
ų
Cell a
4.3193
Å
Cell b
8.6022
Å
Cell c
8.7933
Å
α angle
100.54
°
β angle
101.51
°
γ angle
102.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2O5
K
2.00 · 12.5%
Ba
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-2.0498
eV/atom
Corrected total energy
-92.2749
eV
Raw total energy
-85.2520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
14.9061
Total magnetisation
2.1202
μB

Additional Information

Prototype ID

AB2C5_2778_spg2

Decomposition

KBaO4 BaO

Computed at

2024-12-20 03:26:08

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: agm027983012).

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 agm027983012
data_agm027983012
_cell_length_a     4.31933
_cell_length_b     8.60220
_cell_length_c     8.79328
_cell_angle_alpha  100.54392
_cell_angle_beta   101.50797
_cell_angle_gamma  102.00662
_cell_volume       304.43813
_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 0.35186 0.66540 0.16910 1.00000
  K2 K 0.64814 0.33460 0.83090 1.00000
  Ba1 Ba 0.64108 0.34433 0.35529 1.00000
  Ba2 Ba 0.35892 0.65567 0.64471 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.00000 0.00000 0.00000 1.00000
  O1 O 0.96901 0.66857 0.86870 1.00000
  O2 O 0.03099 0.33143 0.13130 1.00000
  O3 O 0.26216 0.33369 0.03900 1.00000
  O4 O 0.73784 0.66631 0.96100 1.00000
  O5 O 0.20584 0.33263 0.53825 1.00000
  O6 O 0.79416 0.66737 0.46175 1.00000
  O7 O 0.38349 0.99544 0.30182 1.00000
  O8 O 0.61651 0.00456 0.69818 1.00000
  O9 O 0.60607 0.00567 0.19785 1.00000
  O10 O 0.39393 0.99433 0.80215 1.00000
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