K2Mn(Si2O5)3

Alexandria ALEX

Alex-ID: agm020273110 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2Mn(Si2O5)3

Alex-ID

agm020273110

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

323.42

Å³

Cell a

7.0729

Cell b

7.2617

Cell c

7.4822

α angle

99.61

β angle

105.41

γ angle

113.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Mn(Si2O5)3

2.00 · 8.3%

1.00 · 4.2%

6.00 · 25.0%

15.00 · 62.5%

Energy & Stability

Energy above hull

0.0134

eV/atom

Formation energy

-2.9539

eV/atom

Corrected total energy

-189.1791

Raw total energy

-176.9639

Electronic Structure

Indirect band gap

1.6993

Direct band gap

1.7548

DOS at Fermi level

0.0000

Total magnetisation

3.0221

μB

Additional Information

Prototype ID

AB2C6D15_3_spg2

Decomposition

KO4 KMn6O12 K2Si4O9 SiO2

Computed at

2025-01-22 23:55:25

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: agm020273110).

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 agm020273110
data_agm020273110
_cell_length_a     7.07295
_cell_length_b     7.26165
_cell_length_c     7.48224
_cell_angle_alpha  99.60581
_cell_angle_beta   105.41311
_cell_angle_gamma  113.42207
_cell_volume       323.41570
_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 0.28605 0.72325 0.82350 1.00000
  K2 K 0.71395 0.27675 0.17650 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.70227 0.80314 0.25137 1.00000
  Si2 Si 0.29773 0.19686 0.74863 1.00000
  Si3 Si 0.14591 0.83292 0.36497 1.00000
  Si4 Si 0.85409 0.16708 0.63503 1.00000
  Si5 Si 0.31607 0.49353 0.30977 1.00000
  Si6 Si 0.68393 0.50647 0.69023 1.00000
  O1 O 0.45220 0.60197 0.17464 1.00000
  O2 O 0.54780 0.39803 0.82536 1.00000
  O3 O 0.21790 0.64761 0.39043 1.00000
  O4 O 0.78210 0.35239 0.60957 1.00000
  O5 O 0.89241 0.73398 0.80829 1.00000
  O6 O 0.10759 0.26602 0.19171 1.00000
  O7 O 0.88214 0.72189 0.34223 1.00000
  O8 O 0.11786 0.27811 0.65777 1.00000
  O9 O 0.73969 0.89061 0.07221 1.00000
  O10 O 0.50000 0.50000 0.50000 1.00000
  O11 O 0.28842 0.01547 0.57792 1.00000
  O12 O 0.71158 0.98453 0.42208 1.00000
  O13 O 0.82531 0.08593 0.81794 1.00000
  O14 O 0.17469 0.91407 0.18206 1.00000
  O15 O 0.26031 0.10939 0.92779 1.00000

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