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KMgNi(SO4)3

Alexandria ALEX

Alex-ID: agm010217166 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KMgNi(SO4)3
Alex-ID
agm010217166
Elements
5
Sites
36
Space group
R-3 (#148)
Crystal system
trigonal
Volume
503.74
ų
Cell a
9.3258
Å
Cell b
9.3258
Å
Cell c
9.3258
Å
α angle
54.78
°
β angle
54.78
°
γ angle
54.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgNi(SO4)3
K
2.00 · 5.6%
Mg
2.00 · 5.6%
Ni
2.00 · 5.6%
S
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-2.0951
eV/atom
Corrected total energy
-236.1448
eV
Raw total energy
-210.9811
eV

Electronic Structure

Indirect band gap
0.0496
eV
Direct band gap
0.0496
eV
DOS at Fermi level
29.4223
Total magnetisation
6.1586
μB

Additional Information

Prototype ID

ABCD3E12_6_spg148

Decomposition

K2S2O7 MgS2O7 SO12 K2Mg2(SO4)3 NiSO4

Computed at

2025-03-29 18:49:23

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: agm010217166).

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 agm010217166
data_agm010217166
_cell_length_a     9.32579
_cell_length_b     9.32579
_cell_length_c     9.32579
_cell_angle_alpha  54.77615
_cell_angle_beta   54.77615
_cell_angle_gamma  54.77615
_cell_volume       503.74121
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.65286 0.65286 0.65286 1.00000
  Mg2 Mg 0.34714 0.34714 0.34714 1.00000
  Ni1 Ni 0.15470 0.15470 0.15470 1.00000
  Ni2 Ni 0.84530 0.84530 0.84530 1.00000
  S1 S 0.04155 0.45889 0.75177 1.00000
  S2 S 0.75177 0.04155 0.45889 1.00000
  S3 S 0.45889 0.75177 0.04155 1.00000
  S4 S 0.95845 0.54111 0.24823 1.00000
  S5 S 0.24823 0.95845 0.54111 1.00000
  S6 S 0.54111 0.24823 0.95845 1.00000
  O1 O 0.97412 0.37344 0.24920 1.00000
  O2 O 0.24920 0.97412 0.37344 1.00000
  O3 O 0.37344 0.24920 0.97412 1.00000
  O4 O 0.02588 0.62656 0.75080 1.00000
  O5 O 0.75080 0.02588 0.62656 1.00000
  O6 O 0.62656 0.75080 0.02588 1.00000
  O7 O 0.74460 0.87380 0.48513 1.00000
  O8 O 0.48513 0.74460 0.87380 1.00000
  O9 O 0.87380 0.48513 0.74460 1.00000
  O10 O 0.25540 0.12620 0.51487 1.00000
  O11 O 0.51487 0.25540 0.12620 1.00000
  O12 O 0.12620 0.51487 0.25540 1.00000
  O13 O 0.07097 0.29208 0.92456 1.00000
  O14 O 0.92456 0.07097 0.29208 1.00000
  O15 O 0.29208 0.92456 0.07097 1.00000
  O16 O 0.92903 0.70792 0.07544 1.00000
  O17 O 0.07544 0.92903 0.70792 1.00000
  O18 O 0.70792 0.07544 0.92903 1.00000
  O19 O 0.41420 0.78913 0.58364 1.00000
  O20 O 0.58364 0.41420 0.78913 1.00000
  O21 O 0.78913 0.58364 0.41420 1.00000
  O22 O 0.58580 0.21087 0.41636 1.00000
  O23 O 0.41636 0.58580 0.21087 1.00000
  O24 O 0.21087 0.41636 0.58580 1.00000
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