KCa3La3(Si3O10)2

Alexandria ALEX

Alex-ID: agm010968964 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KCa3La3(Si3O10)2

Alex-ID

agm010968964

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

981.40

Å³

Cell a

5.5498

Cell b

12.4520

Cell c

14.5426

α angle

89.67

β angle

88.60

γ angle

77.64

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCa3La3(Si3O10)2

2.00 · 3.0%

6.00 · 9.1%

12.00 · 18.2%

40.00 · 60.6%

Energy & Stability

Energy above hull

0.0132

eV/atom

Formation energy

-3.4892

eV/atom

Corrected total energy

-537.4705

Raw total energy

-509.3789

Electronic Structure

Indirect band gap

4.5033

Direct band gap

4.5047

DOS at Fermi level

0.0000

Total magnetisation

0.1335

μB

Additional Information

Prototype ID

AB3C3D6E20_0_spg40

Decomposition

CaSiO3 La2Si2O7 K3LaSi2O7 Ca2SiO4

Computed at

2024-11-08 14:12:45.760919

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: agm010968964).

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 agm010968964
data_agm010968964
_cell_length_a     5.54984
_cell_length_b     12.45203
_cell_length_c     14.54256
_cell_angle_alpha  89.66735
_cell_angle_beta   88.60045
_cell_angle_gamma  77.63829
_cell_volume       981.39730
_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 0.49948 0.74780 0.73640 1.00000
  K2 K 0.23267 0.24724 0.25169 1.00000
  Ca1 Ca 0.08830 0.81944 0.25798 1.00000
  Ca2 Ca 0.90986 0.16374 0.74068 1.00000
  Ca3 Ca 0.64428 0.49808 0.91490 1.00000
  Ca4 Ca 0.14290 0.51182 0.10336 1.00000
  Ca5 Ca 0.68214 0.48337 0.60650 1.00000
  Ca6 Ca 0.17318 0.50720 0.41756 1.00000
  La1 La 0.59823 0.77746 0.03967 1.00000
  La2 La 0.34753 0.23508 0.95746 1.00000
  La3 La 0.58981 0.76020 0.44938 1.00000
  La4 La 0.37372 0.22767 0.54849 1.00000
  La5 La 0.97904 0.00116 0.99123 1.00000
  La6 La 0.98348 0.99906 0.49204 1.00000
  Si1 Si 0.74834 0.64883 0.25252 1.00000
  Si2 Si 0.38587 0.35303 0.74020 1.00000
  Si3 Si 0.10401 0.67392 0.94605 1.00000
  Si4 Si 0.75527 0.31495 0.06504 1.00000
  Si5 Si 0.07299 0.68763 0.56509 1.00000
  Si6 Si 0.78680 0.32584 0.44797 1.00000
  Si7 Si 0.43900 0.00517 0.85052 1.00000
  Si8 Si 0.41543 0.00293 0.13762 1.00000
  Si9 Si 0.43345 0.99248 0.63633 1.00000
  Si10 Si 0.44988 0.99846 0.35225 1.00000
  Si11 Si 0.08219 0.58613 0.75009 1.00000
  Si12 Si 0.66329 0.41394 0.25102 1.00000
  O1 O 0.97297 0.80345 0.95261 1.00000
  O2 O 0.75196 0.19408 0.02368 1.00000
  O3 O 0.95651 0.80823 0.52316 1.00000
  O4 O 0.78598 0.19622 0.45911 1.00000
  O5 O 0.89540 0.60557 0.98010 1.00000
  O6 O 0.48891 0.39450 0.03917 1.00000
  O7 O 0.88608 0.60733 0.53778 1.00000
  O8 O 0.51525 0.39446 0.48443 1.00000
  O9 O 0.45374 0.95377 0.74539 1.00000
  O10 O 0.42253 0.04421 0.24499 1.00000
  O11 O 0.21144 0.62727 0.84183 1.00000
  O12 O 0.76946 0.31095 0.17914 1.00000
  O13 O 0.07138 0.69269 0.68037 1.00000
  O14 O 0.82974 0.36967 0.34170 1.00000
  O15 O 0.78253 0.51823 0.21270 1.00000
  O16 O 0.30052 0.48630 0.70560 1.00000
  O17 O 0.66431 0.06808 0.86785 1.00000
  O18 O 0.69517 0.94973 0.10013 1.00000
  O19 O 0.65542 0.05637 0.61137 1.00000
  O20 O 0.73291 0.93172 0.36963 1.00000
  O21 O 0.35115 0.63625 0.00811 1.00000
  O22 O 0.98091 0.36697 0.02187 1.00000
  O23 O 0.35166 0.63466 0.52506 1.00000
  O24 O 0.00505 0.36593 0.50370 1.00000
  O25 O 0.87200 0.70642 0.16705 1.00000
  O26 O 0.48088 0.35415 0.84528 1.00000
  O27 O 0.91743 0.65489 0.34250 1.00000
  O28 O 0.61835 0.30450 0.66927 1.00000
  O29 O 0.26090 0.90303 0.13075 1.00000
  O30 O 0.17890 0.09946 0.86504 1.00000
  O31 O 0.27183 0.90886 0.36915 1.00000
  O32 O 0.17189 0.08394 0.62279 1.00000
  O33 O 0.46494 0.70121 0.28202 1.00000
  O34 O 0.16881 0.28834 0.72132 1.00000
  O35 O 0.41654 0.90575 0.92194 1.00000
  O36 O 0.27127 0.10566 0.07563 1.00000
  O37 O 0.41435 0.88825 0.57236 1.00000
  O38 O 0.33803 0.10102 0.42138 1.00000
  O39 O 0.82087 0.55229 0.76696 1.00000
  O40 O 0.36907 0.44298 0.26505 1.00000

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