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KMg2GaSi3Ni(HO6)2

Alexandria ALEX

Alex-ID: agm006252925 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMg2GaSi3Ni(HO6)2
Alex-ID
agm006252925
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.27
ų
Cell a
5.3513
Å
Cell b
5.3569
Å
Cell c
10.7554
Å
α angle
85.02
°
β angle
80.28
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2GaSi3Ni(HO6)2
K
1.00 · 4.5%
Mg
2.00 · 9.1%
Ga
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
0.0000
eV/atom
Formation energy
-2.6426
eV/atom
Corrected total energy
-153.4891
eV
Raw total energy
-142.8976
eV

Electronic Structure

Indirect band gap
3.5232
eV
Direct band gap
3.5700
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

KMg2GaSi3Ni(HO6)2

Computed at

2024-05-02 20:52:30.673010

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: agm006252925).

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 agm006252925
data_agm006252925
_cell_length_a     5.35126
_cell_length_b     5.35695
_cell_length_c     10.75537
_cell_angle_alpha  85.02041
_cell_angle_beta   80.28370
_cell_angle_gamma  60.03325
_cell_volume       263.26826
_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 0.49946 0.99767 0.98228 1.00000
  Mg1 Mg 0.32908 0.33536 0.50542 1.00000
  Mg2 Mg 0.66541 0.66424 0.50445 1.00000
  Ga1 Ga 0.23941 0.66670 0.76560 1.00000
  Si1 Si 0.90506 0.33286 0.76982 1.00000
  Si2 Si 0.75820 0.33189 0.23851 1.00000
  Si3 Si 0.08997 0.66441 0.23868 1.00000
  Ni1 Ni 0.00498 0.99975 0.50212 1.00000
  H1 H 0.62990 0.99819 0.68467 1.00000
  H2 H 0.37442 0.01544 0.30954 1.00000
  O1 O 0.64050 0.99921 0.59360 1.00000
  O2 O 0.36843 0.00601 0.40012 1.00000
  O3 O 0.30171 0.66551 0.59337 1.00000
  O4 O 0.96035 0.33561 0.61249 1.00000
  O5 O 0.70742 0.33466 0.39035 1.00000
  O6 O 0.03625 0.65987 0.39048 1.00000
  O7 O 0.93785 0.02281 0.82502 1.00000
  O8 O 0.94920 0.99832 0.18105 1.00000
  O9 O 0.57613 0.58779 0.82622 1.00000
  O10 O 0.14106 0.38719 0.82663 1.00000
  O11 O 0.44358 0.49517 0.18091 1.00000
  O12 O 0.94171 0.50126 0.17866 1.00000
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