K4MgFe(SiO3)4

Alexandria ALEX

Alex-ID: agm010700822 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

K4MgFe(SiO3)4

Alex-ID

agm010700822

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

341.31

Å³

Cell a

5.3442

Cell b

5.3442

Cell c

12.5626

α angle

77.25

β angle

77.25

γ angle

87.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4MgFe(SiO3)4

4.00 · 18.2%

1.00 · 4.5%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0006

eV/atom

Formation energy

-2.8320

eV/atom

Corrected total energy

-157.9607

Raw total energy

-146.8002

Electronic Structure

Indirect band gap

3.0912

Direct band gap

3.0912

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABC4D4E12_17_spg5

Decomposition

K2Mg(SiO3)2 K2Fe(SiO3)2

Computed at

2024-05-14 23:33:00.135589

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: agm010700822).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010700822
data_agm010700822
_cell_length_a     5.34416
_cell_length_b     5.34416
_cell_length_c     12.56256
_cell_angle_alpha  77.24984
_cell_angle_beta   77.24984
_cell_angle_gamma  87.25182
_cell_volume       341.31172
_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 0.67320 0.65944 0.64716 1.00000
  K2 K 0.34056 0.32680 0.35284 1.00000
  K3 K 0.56419 0.05055 0.85481 1.00000
  K4 K 0.94945 0.43581 0.14519 1.00000
  Mg1 Mg 0.51831 0.48169 0.00000 1.00000
  Fe1 Fe 0.76230 0.23770 0.50000 1.00000
  Si1 Si 0.16640 0.11694 0.67262 1.00000
  Si2 Si 0.88306 0.83360 0.32738 1.00000
  Si3 Si 0.09203 0.53549 0.83064 1.00000
  Si4 Si 0.46451 0.90797 0.16936 1.00000
  O1 O 0.39829 0.12612 0.56501 1.00000
  O2 O 0.87388 0.60171 0.43499 1.00000
  O3 O 0.22427 0.45573 0.93661 1.00000
  O4 O 0.54427 0.77573 0.06339 1.00000
  O5 O 0.21201 0.34634 0.73965 1.00000
  O6 O 0.65366 0.78799 0.26035 1.00000
  O7 O 0.18711 0.83574 0.76275 1.00000
  O8 O 0.16426 0.81289 0.23725 1.00000
  O9 O 0.88194 0.14563 0.64554 1.00000
  O10 O 0.85437 0.11806 0.35446 1.00000
  O11 O 0.78252 0.51666 0.86165 1.00000
  O12 O 0.48334 0.21748 0.13835 1.00000

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