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K7Ti(SO4)6

Alexandria ALEX

Alex-ID: agm021474492 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
K7Ti(SO4)6
Alex-ID
agm021474492
Elements
4
Sites
38
Space group
R-3 (#148)
Crystal system
trigonal
Volume
643.70
ų
Cell a
9.4346
Å
Cell b
9.4346
Å
Cell c
9.4346
Å
α angle
109.59
°
β angle
109.59
°
γ angle
109.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Ti(SO4)6
K
7.00 · 18.4%
Ti
1.00 · 2.6%
S
6.00 · 15.8%
O
24.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3540
eV/atom
Corrected total energy
-248.8241
eV
Raw total energy
-227.9883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.2734
Total magnetisation
1.5623
μB

Additional Information

Prototype ID

AB6C7D24_2_spg148

Decomposition

K7Ti(SO4)6

Computed at

2024-11-12 18:51:00.748739

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: agm021474492).

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 agm021474492
data_agm021474492
_cell_length_a     9.43460
_cell_length_b     9.43460
_cell_length_c     9.43460
_cell_angle_alpha  109.58624
_cell_angle_beta   109.58624
_cell_angle_gamma  109.58624
_cell_volume       643.70170
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.83662 0.33448 0.67560 1.00000
  K3 K 0.33448 0.67560 0.83662 1.00000
  K4 K 0.67560 0.83662 0.33448 1.00000
  K5 K 0.16338 0.66552 0.32440 1.00000
  K6 K 0.66552 0.32440 0.16338 1.00000
  K7 K 0.32440 0.16338 0.66552 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  S1 S 0.96906 0.75114 0.62557 1.00000
  S2 S 0.75114 0.62557 0.96906 1.00000
  S3 S 0.62557 0.96906 0.75114 1.00000
  S4 S 0.03094 0.24886 0.37443 1.00000
  S5 S 0.24886 0.37443 0.03094 1.00000
  S6 S 0.37443 0.03094 0.24886 1.00000
  O1 O 0.42335 0.90798 0.16444 1.00000
  O2 O 0.90798 0.16444 0.42335 1.00000
  O3 O 0.16444 0.42335 0.90798 1.00000
  O4 O 0.57665 0.09202 0.83556 1.00000
  O5 O 0.09202 0.83556 0.57665 1.00000
  O6 O 0.83556 0.57665 0.09202 1.00000
  O7 O 0.30864 0.98394 0.35692 1.00000
  O8 O 0.98394 0.35692 0.30864 1.00000
  O9 O 0.35692 0.30864 0.98394 1.00000
  O10 O 0.69136 0.01606 0.64308 1.00000
  O11 O 0.01606 0.64308 0.69136 1.00000
  O12 O 0.64308 0.69136 0.01606 1.00000
  O13 O 0.76836 0.97569 0.89642 1.00000
  O14 O 0.97569 0.89642 0.76836 1.00000
  O15 O 0.64726 0.47557 0.78820 1.00000
  O16 O 0.78820 0.64726 0.47557 1.00000
  O17 O 0.47557 0.78820 0.64726 1.00000
  O18 O 0.35274 0.52443 0.21180 1.00000
  O19 O 0.21180 0.35274 0.52443 1.00000
  O20 O 0.52443 0.21180 0.35274 1.00000
  O21 O 0.10358 0.23164 0.02431 1.00000
  O22 O 0.02431 0.10358 0.23164 1.00000
  O23 O 0.23164 0.02431 0.10358 1.00000
  O24 O 0.89642 0.76836 0.97569 1.00000
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