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K6MgO4

Alexandria ALEX

Alex-ID: agm003228490 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
K6MgO4
Alex-ID
agm003228490
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
428.25
ų
Cell a
8.6071
Å
Cell b
8.6071
Å
Cell c
6.6750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6MgO4
K
12.00 · 54.5%
Mg
2.00 · 9.1%
O
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5923
eV/atom
Corrected total energy
-91.1118
eV
Raw total energy
-85.4935
eV

Electronic Structure

Indirect band gap
1.6943
eV
Direct band gap
1.6943
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2615
μB

Additional Information

Prototype ID

AB4C6_130_spg186

Decomposition

K6MgO4

Computed at

2021-12-10 04:49:08.802587

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: agm003228490).

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 agm003228490
data_agm003228490
_cell_length_a     8.60711
_cell_length_b     8.60711
_cell_length_c     6.67502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       428.25100
_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 0.07310 0.53655 0.32265 1.00000
  K2 K 0.53655 0.46345 0.82265 1.00000
  K3 K 0.46345 0.92690 0.32265 1.00000
  K4 K 0.53655 0.07310 0.82265 1.00000
  K5 K 0.92690 0.46345 0.82265 1.00000
  K6 K 0.46345 0.53655 0.32265 1.00000
  K7 K 0.85569 0.14431 0.49555 1.00000
  K8 K 0.71139 0.85569 0.99555 1.00000
  K9 K 0.14431 0.28861 0.99555 1.00000
  K10 K 0.85569 0.71139 0.49555 1.00000
  K11 K 0.28861 0.14431 0.49555 1.00000
  K12 K 0.14431 0.85569 0.99555 1.00000
  Mg1 Mg 0.33333 0.66667 0.71825 1.00000
  Mg2 Mg 0.66667 0.33333 0.21825 1.00000
  O1 O 0.33333 0.66667 0.02230 1.00000
  O2 O 0.66667 0.33333 0.52230 1.00000
  O3 O 0.79801 0.20199 0.11689 1.00000
  O4 O 0.59602 0.79801 0.61689 1.00000
  O5 O 0.20199 0.40398 0.61689 1.00000
  O6 O 0.79801 0.59602 0.11689 1.00000
  O7 O 0.40398 0.20199 0.11689 1.00000
  O8 O 0.20199 0.79801 0.61689 1.00000
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