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K3Mg4(Si2O7)2

Alexandria ALEX

Alex-ID: agm005228253 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
K3Mg4(Si2O7)2
Alex-ID
agm005228253
Elements
4
Sites
25
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
302.11
ų
Cell a
5.1240
Å
Cell b
5.1246
Å
Cell c
13.2849
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Mg4(Si2O7)2
K
3.00 · 12.0%
Mg
4.00 · 16.0%
Si
4.00 · 16.0%
O
14.00 · 56.0%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-2.9265
eV/atom
Corrected total energy
-173.9552
eV
Raw total energy
-164.1231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.3562
Total magnetisation
1.2098
μB

Additional Information

Prototype ID

A3B4C4D14_0_spg174

Decomposition

K2Mg(SiO3)2 K2Mg(Si2O5)2 K2Mg6Si4O15 KO4

Computed at

2024-10-06 23:37:43

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: agm005228253).

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 agm005228253
data_agm005228253
_cell_length_a     5.12399
_cell_length_b     5.12459
_cell_length_c     13.28489
_cell_angle_alpha  89.99961
_cell_angle_beta   90.00058
_cell_angle_gamma  119.99842
_cell_volume       302.10853
_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 0.33488 0.66420 0.75000 1.00000
  K2 K 0.66817 0.33080 0.75001 1.00000
  K3 K 0.66896 0.33223 0.24999 1.00000
  Mg1 Mg 0.33504 0.66504 0.49349 1.00000
  Mg2 Mg 0.66823 0.33165 0.50056 1.00000
  Mg3 Mg 0.66822 0.33164 0.99946 1.00000
  Mg4 Mg 0.33504 0.66505 0.00652 1.00000
  Si1 Si 0.00169 0.99793 0.62075 1.00000
  Si2 Si 0.00184 0.99846 0.37624 1.00000
  Si3 Si 0.00184 0.99848 0.12376 1.00000
  Si4 Si 0.00169 0.99794 0.87925 1.00000
  O1 O 0.31263 0.99716 0.90935 1.00000
  O2 O 0.68992 0.68703 0.90932 1.00000
  O3 O 0.00242 0.30961 0.90935 1.00000
  O4 O 0.69735 0.00379 0.08795 1.00000
  O5 O 0.31158 0.30297 0.08794 1.00000
  O6 O 0.99646 0.68873 0.08783 1.00000
  O7 O 0.69735 0.00378 0.41205 1.00000
  O8 O 0.31157 0.30295 0.41205 1.00000
  O9 O 0.99645 0.68874 0.41216 1.00000
  O10 O 0.31263 0.99716 0.59065 1.00000
  O11 O 0.68992 0.68702 0.59069 1.00000
  O12 O 0.00241 0.30961 0.59065 1.00000
  O13 O 0.00182 0.99798 0.75000 1.00000
  O14 O 0.00191 0.99805 0.24999 1.00000
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