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KCaInSi2O7

Alexandria ALEX

Alex-ID: agm010901093 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KCaInSi2O7
Alex-ID
agm010901093
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
321.31
ų
Cell a
5.5998
Å
Cell b
6.8155
Å
Cell c
8.7955
Å
α angle
74.09
°
β angle
86.76
°
γ angle
84.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaInSi2O7
K
2.00 · 8.3%
Ca
2.00 · 8.3%
In
2.00 · 8.3%
Si
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-2.9270
eV/atom
Corrected total energy
-173.1017
eV
Raw total energy
-163.2696
eV

Electronic Structure

Indirect band gap
3.6711
eV
Direct band gap
3.7508
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_70_spg11

Decomposition

K2Ca2(SiO3)3 K5In3(SiO3)7 CaSiO3 In2O3

Computed at

2024-04-10 10:49:32.383910

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: agm010901093).

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 agm010901093
data_agm010901093
_cell_length_a     5.59982
_cell_length_b     6.81548
_cell_length_c     8.79545
_cell_angle_alpha  74.08866
_cell_angle_beta   86.75776
_cell_angle_gamma  84.77549
_cell_volume       321.30532
_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 0.20294 0.26577 0.01717 1.00000
  K2 K 0.79706 0.73423 0.98283 1.00000
  Ca1 Ca 0.74903 0.83511 0.50107 1.00000
  Ca2 Ca 0.25097 0.16489 0.49893 1.00000
  In1 In 0.27544 0.77168 0.27062 1.00000
  In2 In 0.72456 0.22832 0.72938 1.00000
  Si1 Si 0.28902 0.87407 0.83412 1.00000
  Si2 Si 0.71098 0.12593 0.16588 1.00000
  Si3 Si 0.18467 0.56988 0.66412 1.00000
  Si4 Si 0.81533 0.43012 0.33588 1.00000
  O1 O 0.24669 0.63714 0.82532 1.00000
  O2 O 0.75331 0.36286 0.17468 1.00000
  O3 O 0.05819 0.02574 0.75765 1.00000
  O4 O 0.47262 0.05026 0.28091 1.00000
  O5 O 0.94181 0.97426 0.24235 1.00000
  O6 O 0.52738 0.94974 0.71909 1.00000
  O7 O 0.31995 0.84690 0.02072 1.00000
  O8 O 0.68005 0.15310 0.97928 1.00000
  O9 O 0.19625 0.78021 0.51638 1.00000
  O10 O 0.80375 0.21979 0.48362 1.00000
  O11 O 0.37184 0.37750 0.65330 1.00000
  O12 O 0.09797 0.48630 0.31638 1.00000
  O13 O 0.62816 0.62250 0.34670 1.00000
  O14 O 0.90203 0.51370 0.68362 1.00000
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