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KMg2InFeSi3(HO6)2

Alexandria ALEX

Alex-ID: agm006252942 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMg2InFeSi3(HO6)2
Alex-ID
agm006252942
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
274.57
ų
Cell a
5.4231
Å
Cell b
5.4298
Å
Cell c
10.9283
Å
α angle
99.95
°
β angle
85.74
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2InFeSi3(HO6)2
K
1.00 · 4.5%
Mg
2.00 · 9.1%
In
1.00 · 4.5%
Fe
1.00 · 4.5%
Si
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-2.6353
eV/atom
Corrected total energy
-155.7472
eV
Raw total energy
-144.5867
eV

Electronic Structure

Indirect band gap
2.1186
eV
Direct band gap
2.1440
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

K5In3(SiO3)7 In(HO)3 Mg2SiO4 MgFeSiO4 Mg3Si2H4O9

Computed at

2024-04-07 04:51:29

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: agm006252942).

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 agm006252942
data_agm006252942
_cell_length_a     5.42307
_cell_length_b     5.42978
_cell_length_c     10.92833
_cell_angle_alpha  99.95473
_cell_angle_beta   85.73547
_cell_angle_gamma  119.96030
_cell_volume       274.57093
_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 0.99170 0.49337 0.00662 1.00000
  Mg1 Mg 0.33406 0.66163 0.49802 1.00000
  Mg2 Mg 0.66609 0.33535 0.49952 1.00000
  In1 In 0.66410 0.90422 0.22939 1.00000
  Fe1 Fe 0.00055 0.00519 0.49784 1.00000
  Si1 Si 0.33403 0.23922 0.22853 1.00000
  Si2 Si 0.33268 0.09089 0.76118 1.00000
  Si3 Si 0.66303 0.75191 0.76078 1.00000
  H1 H 0.00059 0.61071 0.31855 1.00000
  H2 H 0.02077 0.40473 0.69249 1.00000
  O1 O 0.99976 0.62916 0.40882 1.00000
  O2 O 0.01087 0.38956 0.60335 1.00000
  O3 O 0.65843 0.97090 0.41816 1.00000
  O4 O 0.34559 0.30400 0.38413 1.00000
  O5 O 0.33583 0.04642 0.61169 1.00000
  O6 O 0.65068 0.68586 0.61164 1.00000
  O7 O 0.04815 0.93500 0.17541 1.00000
  O8 O 0.99933 0.94425 0.81570 1.00000
  O9 O 0.61175 0.21473 0.17079 1.00000
  O10 O 0.33206 0.49870 0.17054 1.00000
  O11 O 0.49900 0.94079 0.81619 1.00000
  O12 O 0.50090 0.44339 0.82069 1.00000
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