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KCaAlSi2O7

Alexandria ALEX

Alex-ID: agm010896092 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KCaAlSi2O7
Alex-ID
agm010896092
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
322.71
ų
Cell a
5.2892
Å
Cell b
7.7959
Å
Cell c
7.8263
Å
α angle
90.00
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaAlSi2O7
K
2.00 · 8.3%
Ca
2.00 · 8.3%
Al
2.00 · 8.3%
Si
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-3.2664
eV/atom
Corrected total energy
-183.1990
eV
Raw total energy
-173.3669
eV

Electronic Structure

Indirect band gap
4.6488
eV
Direct band gap
4.8441
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2035
μB

Additional Information

Prototype ID

ABCD2E7_107_spg4

Decomposition

CaSiO3 KAlSiO4

Computed at

2025-03-02 00:09:50

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: agm010896092).

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 agm010896092
data_agm010896092
_cell_length_a     5.28921
_cell_length_b     7.79590
_cell_length_c     7.82626
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97296
_cell_angle_gamma  90.00000
_cell_volume       322.70941
_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 0.98930 0.66913 0.91276 1.00000
  K2 K 0.01070 0.16913 0.08724 1.00000
  Ca1 Ca 0.99168 0.33833 0.59180 1.00000
  Ca2 Ca 0.00832 0.83833 0.40820 1.00000
  Al1 Al 0.50615 0.49912 0.25316 1.00000
  Al2 Al 0.49385 0.99912 0.74684 1.00000
  Si1 Si 0.52825 0.85838 0.12571 1.00000
  Si2 Si 0.47175 0.35838 0.87429 1.00000
  Si3 Si 0.54435 0.14086 0.40509 1.00000
  Si4 Si 0.45565 0.64086 0.59491 1.00000
  O1 O 0.22812 0.85010 0.14997 1.00000
  O2 O 0.77188 0.35010 0.85003 1.00000
  O3 O 0.24198 0.14418 0.42354 1.00000
  O4 O 0.75802 0.64418 0.57646 1.00000
  O5 O 0.30019 0.57603 0.42017 1.00000
  O6 O 0.69981 0.07603 0.57983 1.00000
  O7 O 0.37094 0.41197 0.06594 1.00000
  O8 O 0.62906 0.91197 0.93406 1.00000
  O9 O 0.68009 0.68199 0.18631 1.00000
  O10 O 0.31991 0.18199 0.81369 1.00000
  O11 O 0.67648 0.32745 0.35467 1.00000
  O12 O 0.32352 0.82745 0.64533 1.00000
  O13 O 0.34443 0.50252 0.73934 1.00000
  O14 O 0.65557 0.00252 0.26066 1.00000
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