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K2Mg2O3

Alexandria ALEX

Alex-ID: agm070933381 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
K2Mg2O3
Alex-ID
agm070933381
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
546.83
ų
Cell a
8.1774
Å
Cell b
8.1774
Å
Cell c
8.1774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mg2O3
K
8.00 · 28.6%
Mg
8.00 · 28.6%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
-2.1197
eV/atom
Corrected total energy
-140.4233
eV
Raw total energy
-131.9958
eV

Electronic Structure

Indirect band gap
1.7880
eV
Direct band gap
1.7880
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_2_spg96

Decomposition

K2MgO2 MgO

Computed at

2024-08-07 04:23:02.377514

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: agm070933381).

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 agm070933381
data_agm070933381
_cell_length_a     8.17745
_cell_length_b     8.17745
_cell_length_c     8.17745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       546.83095
_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 0.51247 0.51247 0.51247 1.00000
  K2 K 0.98753 0.48753 0.01247 1.00000
  K3 K 0.48753 0.01247 0.98753 1.00000
  K4 K 0.01247 0.98753 0.48753 1.00000
  K5 K 0.76247 0.26247 0.23753 1.00000
  K6 K 0.73753 0.73753 0.73753 1.00000
  K7 K 0.26247 0.23753 0.76247 1.00000
  K8 K 0.23753 0.76247 0.26247 1.00000
  Mg1 Mg 0.25170 0.25170 0.25170 1.00000
  Mg2 Mg 0.24830 0.74830 0.75170 1.00000
  Mg3 Mg 0.74830 0.75170 0.24830 1.00000
  Mg4 Mg 0.75170 0.24830 0.74830 1.00000
  Mg5 Mg 0.50170 0.00170 0.49830 1.00000
  Mg6 Mg 0.99830 0.99830 0.99830 1.00000
  Mg7 Mg 0.00170 0.49830 0.50170 1.00000
  Mg8 Mg 0.49830 0.50170 0.00170 1.00000
  O1 O 0.12500 0.68592 0.56408 1.00000
  O2 O 0.37500 0.31408 0.06408 1.00000
  O3 O 0.87500 0.18592 0.93592 1.00000
  O4 O 0.62500 0.81408 0.43592 1.00000
  O5 O 0.56408 0.12500 0.68592 1.00000
  O6 O 0.06408 0.37500 0.31408 1.00000
  O7 O 0.93592 0.87500 0.18592 1.00000
  O8 O 0.43592 0.62500 0.81408 1.00000
  O9 O 0.68592 0.56408 0.12500 1.00000
  O10 O 0.31408 0.06408 0.37500 1.00000
  O11 O 0.18592 0.93592 0.87500 1.00000
  O12 O 0.81408 0.43592 0.62500 1.00000
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