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KAlCrFe2Si3(HO6)2

Alexandria ALEX

Alex-ID: agm006253045 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KAlCrFe2Si3(HO6)2
Alex-ID
agm006253045
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
272.85
ų
Cell a
5.4040
Å
Cell b
5.4231
Å
Cell c
10.9866
Å
α angle
102.53
°
β angle
86.58
°
γ angle
119.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlCrFe2Si3(HO6)2
K
1.00 · 4.5%
Al
1.00 · 4.5%
Cr
1.00 · 4.5%
Fe
2.00 · 9.1%
Si
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-2.5825
eV/atom
Corrected total energy
-170.4576
eV
Raw total energy
-154.5511
eV

Electronic Structure

Indirect band gap
1.2291
eV
Direct band gap
1.2493
eV
DOS at Fermi level
-0.0069
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

Fe2SiO4 KAlSi3O8 Cr2FeO4 KAlSiO4 Fe H2O

Computed at

2024-05-09 20:41:38.357422

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: agm006253045).

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 agm006253045
data_agm006253045
_cell_length_a     5.40402
_cell_length_b     5.42306
_cell_length_c     10.98659
_cell_angle_alpha  102.52803
_cell_angle_beta   86.58083
_cell_angle_gamma  119.60561
_cell_volume       272.84763
_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 0.95711 0.45427 0.03230 1.00000
  Al1 Al 0.64663 0.88190 0.23153 1.00000
  Cr1 Cr 0.00801 0.00957 0.49799 1.00000
  Fe1 Fe 0.34363 0.67148 0.49264 1.00000
  Fe2 Fe 0.66212 0.33124 0.49544 1.00000
  Si1 Si 0.31686 0.21756 0.22556 1.00000
  Si2 Si 0.35351 0.11813 0.76615 1.00000
  Si3 Si 0.68452 0.77747 0.76637 1.00000
  H1 H 0.96101 0.58456 0.31048 1.00000
  H2 H 0.04456 0.43084 0.68841 1.00000
  O1 O 0.98977 0.63184 0.40064 1.00000
  O2 O 0.02314 0.38826 0.59813 1.00000
  O3 O 0.66005 0.95859 0.39802 1.00000
  O4 O 0.34281 0.30076 0.37908 1.00000
  O5 O 0.33586 0.05086 0.61542 1.00000
  O6 O 0.65949 0.69211 0.61660 1.00000
  O7 O 0.98791 0.96738 0.17536 1.00000
  O8 O 0.02615 0.97972 0.82111 1.00000
  O9 O 0.53195 0.08974 0.17247 1.00000
  O10 O 0.40792 0.50864 0.17024 1.00000
  O11 O 0.52817 0.97772 0.82061 1.00000
  O12 O 0.52876 0.47736 0.82545 1.00000
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