Navigation

HEAS Data Platform · Materials Science Database

KLiMg6O7

Alexandria ALEX

Alex-ID: agm005258807 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
KLiMg6O7
Alex-ID
agm005258807
Elements
4
Sites
15
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
171.52
ų
Cell a
4.5781
Å
Cell b
4.5781
Å
Cell c
8.1838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiMg6O7
K
1.00 · 6.7%
Li
1.00 · 6.7%
Mg
6.00 · 40.0%
O
7.00 · 46.7%

Energy & Stability

Energy above hull
0.4005
eV/atom
Formation energy
-2.3797
eV/atom
Corrected total energy
-82.9864
eV
Raw total energy
-78.0703
eV

Electronic Structure

Indirect band gap
0.3941
eV
Direct band gap
0.3962
eV
DOS at Fermi level
0.8010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D7_25_spg99

Decomposition

K2MgO2 Li2O MgO

Computed at

2023-05-06 22:13:21.178709

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: agm005258807).

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 agm005258807
data_agm005258807
_cell_length_a     4.57807
_cell_length_b     4.57807
_cell_length_c     8.18382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.52248
_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 0.00000 0.00000 0.02864 1.00000
  Li1 Li 0.00000 0.00000 0.51914 1.00000
  Mg1 Mg 0.50000 0.50000 0.99417 1.00000
  Mg2 Mg 0.50000 0.50000 0.49862 1.00000
  Mg3 Mg 0.00000 0.50000 0.24932 1.00000
  Mg4 Mg 0.00000 0.50000 0.74619 1.00000
  Mg5 Mg 0.50000 0.00000 0.24932 1.00000
  Mg6 Mg 0.50000 0.00000 0.74619 1.00000
  O1 O 0.00000 0.00000 0.73879 1.00000
  O2 O 0.50000 0.50000 0.24700 1.00000
  O3 O 0.50000 0.50000 0.74600 1.00000
  O4 O 0.00000 0.50000 0.00929 1.00000
  O5 O 0.00000 0.50000 0.48401 1.00000
  O6 O 0.50000 0.00000 0.00929 1.00000
  O7 O 0.50000 0.00000 0.48401 1.00000
Get direct link