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K4MnFe(SiO3)4

Alexandria ALEX

Alex-ID: agm010701094 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
K4MnFe(SiO3)4
Alex-ID
agm010701094
Elements
5
Sites
22
Space group
C2 (#5)
Crystal system
monoclinic
Volume
346.79
ų
Cell a
5.3792
Å
Cell b
5.3792
Å
Cell c
12.5775
Å
α angle
78.57
°
β angle
78.57
°
γ angle
94.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4MnFe(SiO3)4
K
4.00 · 18.2%
Mn
1.00 · 4.5%
Fe
1.00 · 4.5%
Si
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1929
eV/atom
Formation energy
-2.5389
eV/atom
Corrected total energy
-159.0881
eV
Raw total energy
-146.2467
eV

Electronic Structure

Indirect band gap
1.5871
eV
Direct band gap
1.5877
eV
DOS at Fermi level
-0.0001
Total magnetisation
5.0004
μB

Additional Information

Prototype ID

ABC4D4E12_17_spg5

Decomposition

K2Fe(SiO3)2 K2Mn(SiO3)2

Computed at

2024-05-10 11:16:04.384076

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: agm010701094).

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 agm010701094
data_agm010701094
_cell_length_a     5.37918
_cell_length_b     5.37918
_cell_length_c     12.57748
_cell_angle_alpha  78.57440
_cell_angle_beta   78.57440
_cell_angle_gamma  94.79148
_cell_volume       346.78830
_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 0.36944 0.34520 0.34961 1.00000
  K2 K 0.65480 0.63056 0.65039 1.00000
  K3 K 0.98009 0.47504 0.14202 1.00000
  K4 K 0.52496 0.01991 0.85798 1.00000
  Mn1 Mn 0.52232 0.47768 0.00000 1.00000
  Fe1 Fe 0.76496 0.23504 0.50000 1.00000
  Si1 Si 0.89625 0.84924 0.32941 1.00000
  Si2 Si 0.15076 0.10375 0.67059 1.00000
  Si3 Si 0.48202 0.91466 0.17183 1.00000
  Si4 Si 0.08534 0.51798 0.82817 1.00000
  O1 O 0.82344 0.61720 0.43699 1.00000
  O2 O 0.38280 0.17656 0.56301 1.00000
  O3 O 0.46895 0.76549 0.07362 1.00000
  O4 O 0.23451 0.53105 0.92638 1.00000
  O5 O 0.69944 0.80382 0.24325 1.00000
  O6 O 0.19618 0.30056 0.75675 1.00000
  O7 O 0.19537 0.83397 0.26099 1.00000
  O8 O 0.16603 0.80463 0.73901 1.00000
  O9 O 0.88266 0.13325 0.35455 1.00000
  O10 O 0.86675 0.11734 0.64545 1.00000
  O11 O 0.54872 0.22165 0.13230 1.00000
  O12 O 0.77835 0.45128 0.86770 1.00000
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