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KCaAl3Si5O16

Alexandria ALEX

Alex-ID: agm010682249 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KCaAl3Si5O16
Alex-ID
agm010682249
Elements
5
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
362.30
ų
Cell a
7.2530
Å
Cell b
7.7878
Å
Cell c
8.3990
Å
α angle
108.66
°
β angle
115.07
°
γ angle
104.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaAl3Si5O16
K
1.00 · 3.8%
Ca
1.00 · 3.8%
Al
3.00 · 11.5%
Si
5.00 · 19.2%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-3.3150
eV/atom
Corrected total energy
-206.9761
eV
Raw total energy
-195.7395
eV

Electronic Structure

Indirect band gap
4.7522
eV
Direct band gap
4.7574
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC3D5E16_1_spg1

Decomposition

KAlSi3O8 CaAl2(SiO4)2

Computed at

2025-02-27 19:34:28

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: agm010682249).

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 agm010682249
data_agm010682249
_cell_length_a     7.25305
_cell_length_b     7.78777
_cell_length_c     8.39900
_cell_angle_alpha  108.65794
_cell_angle_beta   115.06554
_cell_angle_gamma  104.83706
_cell_volume       362.29648
_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 0.85247 0.00844 0.73105 1.00000
  Ca1 Ca 0.10509 0.03143 0.27888 1.00000
  Al1 Al 0.75812 0.22440 0.41810 1.00000
  Al2 Al 0.96366 0.36385 0.19078 1.00000
  Al3 Al 0.62015 0.65192 0.83796 1.00000
  Si1 Si 0.04329 0.64082 0.81447 1.00000
  Si2 Si 0.38373 0.34124 0.15466 1.00000
  Si3 Si 0.54098 0.76065 0.18619 1.00000
  Si4 Si 0.46371 0.23534 0.80973 1.00000
  Si5 Si 0.24434 0.77316 0.58405 1.00000
  O1 O 0.90401 0.74281 0.89257 1.00000
  O2 O 0.13865 0.26981 0.13302 1.00000
  O3 O 0.28203 0.70579 0.01799 1.00000
  O4 O 0.51190 0.24725 0.28441 1.00000
  O5 O 0.65437 0.97607 0.38411 1.00000
  O6 O 0.90535 0.39680 0.67532 1.00000
  O7 O 0.52938 0.58861 0.26066 1.00000
  O8 O 0.93092 0.23546 0.32238 1.00000
  O9 O 0.69934 0.76933 0.09279 1.00000
  O10 O 0.32546 0.24050 0.92338 1.00000
  O11 O 0.09900 0.74996 0.68948 1.00000
  O12 O 0.45501 0.38738 0.71548 1.00000
  O13 O 0.08876 0.62739 0.34240 1.00000
  O14 O 0.30649 0.00555 0.60300 1.00000
  O15 O 0.47704 0.75615 0.70113 1.00000
  O16 O 0.71678 0.26990 0.95599 1.00000
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