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KMg2O6

Alexandria ALEX

Alex-ID: agm097802983 · Space group: P1 (#1)

Basic Information

Formula
KMg2O6
Alex-ID
agm097802983
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.57
ų
Cell a
3.4494
Å
Cell b
4.0191
Å
Cell c
9.2055
Å
α angle
91.92
°
β angle
86.69
°
γ angle
96.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2O6
K
1.00 · 11.1%
Mg
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2669
eV/atom
Formation energy
-1.6967
eV/atom
Corrected total energy
-49.3108
eV
Raw total energy
-45.0970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
3.4481
Total magnetisation
1.0235
μB

Additional Information

Prototype ID

AB2C6_3946_spg2

Decomposition

MgO KO4

Computed at

2025-04-07 04:36:08

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: agm097802983).

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 agm097802983
data_agm097802983
_cell_length_a     3.44944
_cell_length_b     4.01913
_cell_length_c     9.20551
_cell_angle_alpha  91.92089
_cell_angle_beta   86.68598
_cell_angle_gamma  96.38040
_cell_volume       126.57282
_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 0.66985 0.21638 0.86791 1.00000
  Mg1 Mg 0.14510 0.93450 0.19630 1.00000
  Mg2 Mg 0.67947 0.03320 0.49508 1.00000
  O1 O 0.20422 0.68227 0.98748 1.00000
  O2 O 0.80183 0.54356 0.53229 1.00000
  O3 O 0.16722 0.99889 0.63143 1.00000
  O4 O 0.63734 0.99685 0.28790 1.00000
  O5 O 0.04992 0.64139 0.64948 1.00000
  O6 O 0.14506 0.45297 0.10214 1.00000
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