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HEAS Data Platform · Materials Science Database

KFeSiO4

Alexandria ALEX

Alex-ID: agm065848043 · Space group: I-4 (#82)

Basic Information

Formula
KFeSiO4
Alex-ID
agm065848043
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
119.31
ų
Cell a
5.5376
Å
Cell b
5.5376
Å
Cell c
5.5376
Å
α angle
120.42
°
β angle
120.42
°
γ angle
89.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFeSiO4
K
1.00 · 14.3%
Fe
1.00 · 14.3%
Si
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-2.5695
eV/atom
Corrected total energy
-52.8070
eV
Raw total energy
-47.2648
eV

Electronic Structure

Indirect band gap
3.1784
eV
Direct band gap
3.1890
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9654
μB

Additional Information

Prototype ID

ABCD4_266_spg1

Decomposition

KFeSiO4

Computed at

2025-04-18 20:10:14

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: agm065848043).

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 agm065848043
data_agm065848043
_cell_length_a     5.53758
_cell_length_b     5.53758
_cell_length_c     5.53758
_cell_angle_alpha  120.41558
_cell_angle_beta   120.41558
_cell_angle_gamma  89.28169
_cell_volume       119.30858
_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 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  O1 O 0.15356 0.29226 0.67959 1.00000
  O2 O 0.52603 0.84644 0.13870 1.00000
  O3 O 0.61266 0.47397 0.32041 1.00000
  O4 O 0.70774 0.38734 0.86130 1.00000
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