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KMg3Al(SiO4)3

Alexandria ALEX

Alex-ID: agm005285741 · Space group: P1 (#1)

Basic Information

Formula
KMg3Al(SiO4)3
Alex-ID
agm005285741
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
260.50
ų
Cell a
5.3659
Å
Cell b
5.3781
Å
Cell c
10.4877
Å
α angle
84.40
°
β angle
80.74
°
γ angle
60.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg3Al(SiO4)3
K
1.00 · 5.0%
Mg
3.00 · 15.0%
Al
1.00 · 5.0%
Si
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-2.9715
eV/atom
Corrected total energy
-144.8289
eV
Raw total energy
-136.4014
eV

Electronic Structure

Indirect band gap
0.1810
eV
Direct band gap
0.2421
eV
DOS at Fermi level
2.2166
Total magnetisation
2.0192
μB

Additional Information

Prototype ID

ABC3D3E12_23_spg1

Decomposition

KAlSi3O8 KAlSiO4 MgAl2O4 Mg2SiO4 KO12

Computed at

2023-05-08 08:22:39.154479

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: agm005285741).

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 agm005285741
data_agm005285741
_cell_length_a     5.36588
_cell_length_b     5.37813
_cell_length_c     10.48769
_cell_angle_alpha  84.39972
_cell_angle_beta   80.74114
_cell_angle_gamma  60.72304
_cell_volume       260.49575
_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 0.48226 0.99998 0.03229 1.00000
  Mg1 Mg 0.32293 0.35384 0.49547 1.00000
  Mg2 Mg 0.68124 0.65663 0.49072 1.00000
  Mg3 Mg 0.01478 0.99763 0.49565 1.00000
  Al1 Al 0.74928 0.32485 0.22977 1.00000
  Si1 Si 0.08716 0.66623 0.22670 1.00000
  Si2 Si 0.24817 0.66353 0.76810 1.00000
  Si3 Si 0.91406 0.33103 0.76790 1.00000
  O1 O 0.42084 0.44965 0.16985 1.00000
  O2 O 0.87909 0.56443 0.17641 1.00000
  O3 O 0.56459 0.49765 0.82514 1.00000
  O4 O 0.06703 0.49105 0.82768 1.00000
  O5 O 0.37703 0.00432 0.41006 1.00000
  O6 O 0.62675 0.01023 0.57958 1.00000
  O7 O 0.99908 0.98788 0.16875 1.00000
  O8 O 0.06246 0.99473 0.82357 1.00000
  O9 O 0.70499 0.32771 0.40203 1.00000
  O10 O 0.04589 0.66769 0.38711 1.00000
  O11 O 0.29258 0.66823 0.61173 1.00000
  O12 O 0.95979 0.34269 0.61150 1.00000
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