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KMg2InSi3Ni(HO6)2

Alexandria ALEX

Alex-ID: agm006252950 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMg2InSi3Ni(HO6)2
Alex-ID
agm006252950
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
270.52
ų
Cell a
5.3930
Å
Cell b
5.3991
Å
Cell c
10.8767
Å
α angle
84.98
°
β angle
80.36
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2InSi3Ni(HO6)2
K
1.00 · 4.5%
Mg
2.00 · 9.1%
In
1.00 · 4.5%
Si
3.00 · 13.6%
Ni
1.00 · 4.5%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-2.5642
eV/atom
Corrected total energy
-151.5054
eV
Raw total energy
-140.9139
eV

Electronic Structure

Indirect band gap
2.9709
eV
Direct band gap
3.0103
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9996
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

Mg3Si2NiO8 Mg3Si2H4O9 MgSiNiO4 In(HO)3 K5In3(SiO3)7

Computed at

2024-04-07 03:41:00

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: agm006252950).

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 agm006252950
data_agm006252950
_cell_length_a     5.39297
_cell_length_b     5.39912
_cell_length_c     10.87666
_cell_angle_alpha  84.98064
_cell_angle_beta   80.36265
_cell_angle_gamma  60.04559
_cell_volume       270.52005
_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 0.49777 0.99615 0.99550 1.00000
  Mg1 Mg 0.32976 0.33352 0.50335 1.00000
  Mg2 Mg 0.66798 0.66463 0.50168 1.00000
  In1 In 0.23775 0.66608 0.77139 1.00000
  Si1 Si 0.90508 0.33254 0.77090 1.00000
  Si2 Si 0.75913 0.33042 0.23877 1.00000
  Si3 Si 0.08954 0.66320 0.23920 1.00000
  Ni1 Ni 0.00513 0.00139 0.49983 1.00000
  H1 H 0.62914 0.99794 0.68010 1.00000
  H2 H 0.36841 0.02548 0.30947 1.00000
  O1 O 0.64279 0.99907 0.58954 1.00000
  O2 O 0.36671 0.00995 0.39882 1.00000
  O3 O 0.30583 0.66541 0.58256 1.00000
  O4 O 0.95991 0.33646 0.61433 1.00000
  O5 O 0.71185 0.33257 0.38866 1.00000
  O6 O 0.03463 0.65843 0.38901 1.00000
  O7 O 0.88045 0.05059 0.82585 1.00000
  O8 O 0.94692 0.99697 0.18223 1.00000
  O9 O 0.60456 0.61622 0.82784 1.00000
  O10 O 0.16989 0.32903 0.82863 1.00000
  O11 O 0.44292 0.49585 0.18300 1.00000
  O12 O 0.94393 0.49803 0.17932 1.00000
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