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KMg2MnInSi3(HO6)2

Alexandria ALEX

Alex-ID: agm006252938 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMg2MnInSi3(HO6)2
Alex-ID
agm006252938
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.45
ų
Cell a
5.3710
Å
Cell b
5.4178
Å
Cell c
10.7718
Å
α angle
103.68
°
β angle
78.09
°
γ angle
77.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2MnInSi3(HO6)2
K
1.00 · 4.5%
Mg
2.00 · 9.1%
Mn
1.00 · 4.5%
In
1.00 · 4.5%
Si
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
-2.5378
eV/atom
Corrected total energy
-154.3092
eV
Raw total energy
-144.2009
eV

Electronic Structure

Indirect band gap
2.3501
eV
Direct band gap
2.3622
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9999
μB

Additional Information

Prototype ID

ABCD2E2F3G12_21_spg1

Decomposition

K5In3(SiO3)7 Mg3Si2H4O9 InHO2 MgMnSiO4 KMnSiHO4

Computed at

2024-05-27 14:58:49.999253

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: agm006252938).

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 agm006252938
data_agm006252938
_cell_length_a     5.37097
_cell_length_b     5.41785
_cell_length_c     10.77179
_cell_angle_alpha  103.68494
_cell_angle_beta   78.09064
_cell_angle_gamma  77.68940
_cell_volume       286.45295
_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 0.55426 0.48915 0.01918 1.00000
  Mg1 Mg 0.67623 0.54031 0.45489 1.00000
  Mg2 Mg 0.00547 0.60560 0.68105 1.00000
  Mn1 Mn 0.22041 0.10382 0.43175 1.00000
  In1 In 0.79484 0.88286 0.20588 1.00000
  Si1 Si 0.14654 0.20926 0.16473 1.00000
  Si2 Si 0.20222 0.17869 0.78273 1.00000
  Si3 Si 0.64554 0.10677 0.63716 1.00000
  H1 H 0.22448 0.59998 0.45467 1.00000
  H2 H 0.08154 0.92774 0.91262 1.00000
  O1 O 0.30817 0.48195 0.49931 1.00000
  O2 O 0.78930 0.31301 0.58749 1.00000
  O3 O 0.55258 0.79330 0.35300 1.00000
  O4 O 0.95690 0.21175 0.31367 1.00000
  O5 O 0.33586 0.10614 0.61631 1.00000
  O6 O 0.82267 0.80376 0.57632 1.00000
  O7 O 0.05646 0.98727 0.06067 1.00000
  O8 O 0.11095 0.92031 0.81183 1.00000
  O9 O 0.45789 0.10583 0.16001 1.00000
  O10 O 0.07182 0.49881 0.14182 1.00000
  O11 O 0.50522 0.18146 0.80319 1.00000
  O12 O 0.98060 0.45224 0.83170 1.00000
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