Navigation

HEAS Data Platform · Materials Science Database

K2O2

Alexandria ALEX

Alex-ID: agm002228126 · Space group: Cmce (#64)

Basic Information

Formula
K2O2
Alex-ID
agm002228126
Elements
2
Sites
8
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
158.05
ų
Cell a
4.9150
Å
Cell b
4.9148
Å
Cell c
9.4467
Å
α angle
119.96
°
β angle
119.96
°
γ angle
92.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2O2
K
4.00 · 50.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-1.2881
eV/atom
Corrected total energy
-34.5465
eV
Raw total energy
-32.6816
eV

Electronic Structure

Indirect band gap
2.3548
eV
Direct band gap
2.4234
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_326_spg64

Decomposition

K2O K5O6

Computed at

2018-07-04 12:09:54

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: agm002228126).

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 agm002228126
data_agm002228126
_cell_length_a     4.91500
_cell_length_b     4.91476
_cell_length_c     9.44669
_cell_angle_alpha  119.95594
_cell_angle_beta   119.95706
_cell_angle_gamma  92.30101
_cell_volume       158.04549
_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 0.78528 0.21480 0.50002 1.00000
  K2 K 0.46473 0.53519 0.99998 1.00000
  K3 K 0.96475 0.03523 0.00002 1.00000
  K4 K 0.28520 0.71482 0.49998 1.00000
  O1 O 0.64179 0.21910 0.18050 1.00000
  O2 O 0.60809 0.53074 0.31947 1.00000
  O3 O 0.78086 0.35817 0.81950 1.00000
  O4 O 0.46929 0.39194 0.68053 1.00000
Get direct link