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KMn3AlSi3(HO6)2

Alexandria ALEX

Alex-ID: agm006252960 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMn3AlSi3(HO6)2
Alex-ID
agm006252960
Elements
6
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
277.24
ų
Cell a
5.4595
Å
Cell b
5.4648
Å
Cell c
11.0074
Å
α angle
102.87
°
β angle
84.03
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn3AlSi3(HO6)2
K
1.00 · 4.5%
Mn
3.00 · 13.6%
Al
1.00 · 4.5%
Si
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-2.6444
eV/atom
Corrected total energy
-172.7803
eV
Raw total energy
-159.3103
eV

Electronic Structure

Indirect band gap
1.9677
eV
Direct band gap
1.9681
eV
DOS at Fermi level
0.0000
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

ABC2D3E3F12_0_spg1

Decomposition

Mn2SiO4 KAlSi3O8 KAlSiO4 H2O

Computed at

2024-04-07 04:04:00

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: agm006252960).

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 agm006252960
data_agm006252960
_cell_length_a     5.45946
_cell_length_b     5.46476
_cell_length_c     11.00738
_cell_angle_alpha  102.87023
_cell_angle_beta   84.02563
_cell_angle_gamma  120.00193
_cell_volume       277.24332
_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 0.99103 0.45353 0.03348 1.00000
  Mn1 Mn 0.33977 0.66696 0.49405 1.00000
  Mn2 Mn 0.66127 0.32712 0.49518 1.00000
  Mn3 Mn 0.99960 0.00582 0.49553 1.00000
  Al1 Al 0.66128 0.87568 0.22884 1.00000
  Si1 Si 0.32855 0.20726 0.22460 1.00000
  Si2 Si 0.33757 0.12582 0.76718 1.00000
  Si3 Si 0.67026 0.79068 0.76701 1.00000
  H1 H 0.99420 0.58851 0.30700 1.00000
  H2 H 0.01731 0.43388 0.69606 1.00000
  O1 O 0.99741 0.62306 0.39716 1.00000
  O2 O 0.00735 0.38994 0.60586 1.00000
  O3 O 0.66374 0.95158 0.39266 1.00000
  O4 O 0.33212 0.27930 0.37948 1.00000
  O5 O 0.33316 0.05709 0.61700 1.00000
  O6 O 0.66830 0.71905 0.61686 1.00000
  O7 O 0.00691 0.96602 0.17202 1.00000
  O8 O 0.00484 0.98813 0.82273 1.00000
  O9 O 0.54323 0.07830 0.17138 1.00000
  O10 O 0.43176 0.50288 0.17145 1.00000
  O11 O 0.50700 0.98532 0.82152 1.00000
  O12 O 0.50326 0.48407 0.82295 1.00000
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