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KAl3Co2Si2(HO6)2

Alexandria ALEX

Alex-ID: agm006255752 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KAl3Co2Si2(HO6)2
Alex-ID
agm006255752
Elements
6
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
257.13
ų
Cell a
5.3338
Å
Cell b
5.3478
Å
Cell c
10.5754
Å
α angle
100.26
°
β angle
85.29
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl3Co2Si2(HO6)2
K
1.00 · 4.5%
Al
3.00 · 13.6%
Co
2.00 · 9.1%
Si
2.00 · 9.1%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7032
eV/atom
Corrected total energy
-162.8815
eV
Raw total energy
-150.7060
eV

Electronic Structure

Indirect band gap
2.6732
eV
Direct band gap
2.7260
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0478
μB

Additional Information

Prototype ID

AB2C2D2E3F12_0_spg1

Decomposition

KAl3Co2Si2(HO6)2

Computed at

2024-12-31 05:52:15

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: agm006255752).

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 agm006255752
data_agm006255752
_cell_length_a     5.33384
_cell_length_b     5.34779
_cell_length_c     10.57544
_cell_angle_alpha  100.25976
_cell_angle_beta   85.29215
_cell_angle_gamma  119.97170
_cell_volume       257.12958
_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 0.01361 0.00521 0.00009 1.00000
  Al1 Al 0.65668 0.82362 0.50024 1.00000
  Al2 Al 0.67432 0.41640 0.23198 1.00000
  Al3 Al 0.33836 0.59419 0.76721 1.00000
  Co1 Co 0.33863 0.17510 0.49999 1.00000
  Co2 Co 0.99701 0.50005 0.50030 1.00000
  Si1 Si 0.34605 0.74646 0.23034 1.00000
  Si2 Si 0.66708 0.24964 0.76895 1.00000
  H1 H 0.96060 0.06769 0.31295 1.00000
  H2 H 0.98239 0.90763 0.68948 1.00000
  O1 O 0.96673 0.10573 0.40656 1.00000
  O2 O 0.97813 0.87193 0.59591 1.00000
  O3 O 0.58771 0.65315 0.17330 1.00000
  O4 O 0.41576 0.04830 0.18195 1.00000
  O5 O 0.42271 0.34537 0.81450 1.00000
  O6 O 0.59426 0.95795 0.82817 1.00000
  O7 O 0.66921 0.49439 0.40270 1.00000
  O8 O 0.36328 0.80225 0.39240 1.00000
  O9 O 0.35485 0.56387 0.59649 1.00000
  O10 O 0.66209 0.16975 0.60688 1.00000
  O11 O 0.02291 0.48448 0.18253 1.00000
  O12 O 0.98763 0.51683 0.81709 1.00000
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