KCa3Sm3(Si3O10)2

Alexandria ALEX

Alex-ID: agm010969017 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

KCa3Sm3(Si3O10)2

Alex-ID

agm010969017

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

945.72

Å³

Cell a

12.2573

Cell b

12.2573

Cell c

14.3799

α angle

89.71

β angle

90.29

γ angle

25.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCa3Sm3(Si3O10)2

2.00 · 3.0%

6.00 · 9.1%

12.00 · 18.2%

40.00 · 60.6%

Energy & Stability

Energy above hull

0.0155

eV/atom

Formation energy

-3.4757

eV/atom

Corrected total energy

-535.3601

Raw total energy

-507.2685

Electronic Structure

Indirect band gap

4.6389

Direct band gap

4.6670

DOS at Fermi level

0.0000

Total magnetisation

0.0004

μB

Additional Information

Prototype ID

AB3C3D6E20_0_spg40

Decomposition

K3SmSi7O17 CaSiO3 CaSm4Si3O13 K3SmSi2O7

Computed at

2025-02-20 15:39:22

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: agm010969017).

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 agm010969017
data_agm010969017
_cell_length_a     12.25726
_cell_length_b     12.25726
_cell_length_c     14.37985
_cell_angle_alpha  89.71310
_cell_angle_beta   90.28690
_cell_angle_gamma  25.96702
_cell_volume       945.71907
_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 0.24615 0.50570 0.25763 1.00000
  K2 K 0.49430 0.75385 0.75763 1.00000
  Ca1 Ca 0.90197 0.92024 0.74317 1.00000
  Ca2 Ca 0.07976 0.09803 0.24317 1.00000
  Ca3 Ca 0.17234 0.31793 0.08539 1.00000
  Ca4 Ca 0.66375 0.84664 0.89587 1.00000
  Ca5 Ca 0.15336 0.33625 0.39587 1.00000
  Ca6 Ca 0.68207 0.82766 0.58539 1.00000
  Sm1 Sm 0.38929 0.38940 0.96464 1.00000
  Sm2 Sm 0.58486 0.64992 0.05080 1.00000
  Sm3 Sm 0.35008 0.41514 0.55080 1.00000
  Sm4 Sm 0.61060 0.61071 0.46464 1.00000
  Sm5 Sm 0.98416 0.01694 0.00881 1.00000
  Sm6 Sm 0.98306 0.01584 0.50881 1.00000
  Si1 Si 0.39080 0.26232 0.74600 1.00000
  Si2 Si 0.73768 0.60920 0.24600 1.00000
  Si3 Si 0.79301 0.88490 0.05197 1.00000
  Si4 Si 0.06465 0.24320 0.93692 1.00000
  Si5 Si 0.75680 0.93535 0.43692 1.00000
  Si6 Si 0.11510 0.20699 0.55197 1.00000
  Si7 Si 0.44179 0.55854 0.14970 1.00000
  Si8 Si 0.41598 0.58629 0.86886 1.00000
  Si9 Si 0.41371 0.58402 0.36886 1.00000
  Si10 Si 0.44146 0.55821 0.64970 1.00000
  Si11 Si 0.67167 0.91414 0.24903 1.00000
  Si12 Si 0.08586 0.32833 0.74903 1.00000
  O1 O 0.77776 0.03072 0.04886 1.00000
  O2 O 0.92768 0.25804 0.97539 1.00000
  O3 O 0.74196 0.07232 0.47539 1.00000
  O4 O 0.96928 0.22224 0.54886 1.00000
  O5 O 0.51619 0.09124 0.01604 1.00000
  O6 O 0.87997 0.51126 0.96374 1.00000
  O7 O 0.48874 0.12003 0.46374 1.00000
  O8 O 0.90876 0.48381 0.51604 1.00000
  O9 O 0.41827 0.54083 0.25941 1.00000
  O10 O 0.45917 0.58173 0.75941 1.00000
  O11 O 0.84403 0.78297 0.15670 1.00000
  O12 O 0.08244 0.22585 0.82088 1.00000
  O13 O 0.77415 0.91756 0.32088 1.00000
  O14 O 0.21703 0.15597 0.65670 1.00000
  O15 O 0.30780 0.21251 0.78826 1.00000
  O16 O 0.78749 0.69220 0.28826 1.00000
  O17 O 0.72801 0.33706 0.12813 1.00000
  O18 O 0.64642 0.30336 0.90627 1.00000
  O19 O 0.69664 0.35358 0.40627 1.00000
  O20 O 0.66294 0.27199 0.62813 1.00000
  O21 O 0.00783 0.63542 0.98901 1.00000
  O22 O 0.34550 0.01328 0.98072 1.00000
  O23 O 0.98672 0.65450 0.48072 1.00000
  O24 O 0.36458 0.99217 0.48901 1.00000
  O25 O 0.56345 0.15290 0.83209 1.00000
  O26 O 0.91151 0.42607 0.15651 1.00000
  O27 O 0.57393 0.08849 0.65651 1.00000
  O28 O 0.84710 0.43655 0.33209 1.00000
  O29 O 0.16249 0.73725 0.87709 1.00000
  O30 O 0.26838 0.82399 0.12992 1.00000
  O31 O 0.17601 0.73162 0.62992 1.00000
  O32 O 0.26275 0.83751 0.37709 1.00000
  O33 O 0.15184 0.54684 0.71010 1.00000
  O34 O 0.45316 0.84816 0.21010 1.00000
  O35 O 0.31478 0.57846 0.08471 1.00000
  O36 O 0.36967 0.73659 0.93130 1.00000
  O37 O 0.26341 0.63033 0.43130 1.00000
  O38 O 0.42154 0.68522 0.58471 1.00000
  O39 O 0.37437 0.18111 0.23502 1.00000
  O40 O 0.81889 0.62563 0.73502 1.00000

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