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K2Cu3(SiO3)4

Alexandria ALEX

Alex-ID: agm009347401 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K2Cu3(SiO3)4
Alex-ID
agm009347401
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
290.31
ų
Cell a
5.3354
Å
Cell b
7.0645
Å
Cell c
7.9316
Å
α angle
85.35
°
β angle
77.51
°
γ angle
85.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cu3(SiO3)4
K
2.00 · 9.5%
Cu
3.00 · 14.3%
Si
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-2.3692
eV/atom
Corrected total energy
-145.6276
eV
Raw total energy
-137.2001
eV

Electronic Structure

Indirect band gap
0.0439
eV
Direct band gap
0.0439
eV
DOS at Fermi level
2.3925
Total magnetisation
2.9276
μB

Additional Information

Prototype ID

A2B3C4D12_19_spg2

Decomposition

K2Si4O9 CuO

Computed at

2024-05-31 00:20:11.975747

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: agm009347401).

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 agm009347401
data_agm009347401
_cell_length_a     5.33542
_cell_length_b     7.06451
_cell_length_c     7.93164
_cell_angle_alpha  85.34718
_cell_angle_beta   77.51437
_cell_angle_gamma  85.35941
_cell_volume       290.31125
_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 0.88934 0.27900 0.38022 1.00000
  K2 K 0.11066 0.72100 0.61978 1.00000
  Cu1 Cu 0.50613 0.19494 0.19544 1.00000
  Cu2 Cu 0.49387 0.80506 0.80456 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.73237 0.37349 0.81112 1.00000
  Si2 Si 0.26763 0.62651 0.18888 1.00000
  Si3 Si 0.29559 0.21334 0.64332 1.00000
  Si4 Si 0.70441 0.78666 0.35668 1.00000
  O1 O 0.35329 0.17268 0.44176 1.00000
  O2 O 0.64671 0.82732 0.55824 1.00000
  O3 O 0.70474 0.59110 0.86359 1.00000
  O4 O 0.29526 0.40890 0.13641 1.00000
  O5 O 0.73597 0.20412 0.96600 1.00000
  O6 O 0.26403 0.79588 0.03400 1.00000
  O7 O 0.52481 0.33110 0.69118 1.00000
  O8 O 0.47519 0.66890 0.30882 1.00000
  O9 O 0.02237 0.34837 0.68048 1.00000
  O10 O 0.76037 0.97842 0.22441 1.00000
  O11 O 0.23963 0.02158 0.77559 1.00000
  O12 O 0.97763 0.65163 0.31952 1.00000
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