Navigation

HEAS Data Platform · Materials Science Database

K10Ti3Mn(WO4)12

Alexandria ALEX

Alex-ID: agm010958787 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
K10Ti3Mn(WO4)12
Alex-ID
agm010958787
Elements
5
Sites
74
Space group
R32 (#155)
Crystal system
trigonal
Volume
1,233.74
ų
Cell a
13.8762
Å
Cell b
13.8762
Å
Cell c
13.8762
Å
α angle
45.40
°
β angle
45.40
°
γ angle
45.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K10Ti3Mn(WO4)12
K
10.00 · 13.5%
Ti
3.00 · 4.1%
Mn
1.00 · 1.4%
W
12.00 · 16.2%
O
48.00 · 64.9%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-2.3357
eV/atom
Corrected total energy
-610.1494
eV
Raw total energy
-522.5466
eV

Electronic Structure

Indirect band gap
2.2595
eV
Direct band gap
2.2595
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB3C10D12E48_0_spg155

Decomposition

K2W2O7 K2Ti(WO4)3 TiO2 MnWO4

Computed at

2024-07-05 13:08:43.845032

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: agm010958787).

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 agm010958787
data_agm010958787
_cell_length_a     13.87622
_cell_length_b     13.87622
_cell_length_c     13.87622
_cell_angle_alpha  45.39520
_cell_angle_beta   45.39520
_cell_angle_gamma  45.39520
_cell_volume       1233.74413
_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 0.88151 0.88151 0.88151 1.00000
  K2 K 0.59770 0.59770 0.59770 1.00000
  K3 K 0.14552 0.50000 0.85448 1.00000
  K4 K 0.85448 0.14552 0.50000 1.00000
  K5 K 0.50000 0.85448 0.14552 1.00000
  K6 K 0.40230 0.40230 0.40230 1.00000
  K7 K 0.39736 0.00000 0.60264 1.00000
  K8 K 0.00000 0.60264 0.39736 1.00000
  K9 K 0.60264 0.39736 0.00000 1.00000
  K10 K 0.11849 0.11849 0.11849 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75193 0.75193 0.75193 1.00000
  Ti3 Ti 0.24807 0.24807 0.24807 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  W1 W 0.20314 0.62907 0.00690 1.00000
  W2 W 0.00690 0.20314 0.62907 1.00000
  W3 W 0.50750 0.25345 0.87024 1.00000
  W4 W 0.62907 0.00690 0.20314 1.00000
  W5 W 0.25345 0.87024 0.50750 1.00000
  W6 W 0.87024 0.50750 0.25345 1.00000
  W7 W 0.49250 0.12976 0.74655 1.00000
  W8 W 0.12976 0.74655 0.49250 1.00000
  W9 W 0.99310 0.37093 0.79686 1.00000
  W10 W 0.74655 0.49250 0.12976 1.00000
  W11 W 0.79686 0.99310 0.37093 1.00000
  W12 W 0.37093 0.79686 0.99310 1.00000
  O1 O 0.74532 0.65259 0.94187 1.00000
  O2 O 0.65259 0.94187 0.74532 1.00000
  O3 O 0.94187 0.74532 0.65259 1.00000
  O4 O 0.54743 0.77325 0.82855 1.00000
  O5 O 0.20583 0.93327 0.94814 1.00000
  O6 O 0.94814 0.20583 0.93327 1.00000
  O7 O 0.82855 0.54743 0.77325 1.00000
  O8 O 0.77325 0.82855 0.54743 1.00000
  O9 O 0.38326 0.63183 0.87304 1.00000
  O10 O 0.93327 0.94814 0.20583 1.00000
  O11 O 0.87304 0.38326 0.63183 1.00000
  O12 O 0.62340 0.26686 0.87362 1.00000
  O13 O 0.13217 0.63071 0.93739 1.00000
  O14 O 0.63183 0.87304 0.38326 1.00000
  O15 O 0.26686 0.87362 0.62340 1.00000
  O16 O 0.93739 0.13217 0.63071 1.00000
  O17 O 0.63738 0.10295 0.80669 1.00000
  O18 O 0.87362 0.62340 0.26686 1.00000
  O19 O 0.45162 0.43044 0.72314 1.00000
  O20 O 0.10295 0.80669 0.63738 1.00000
  O21 O 0.63071 0.93739 0.13217 1.00000
  O22 O 0.43044 0.72314 0.45162 1.00000
  O23 O 0.36262 0.19331 0.89705 1.00000
  O24 O 0.72314 0.45162 0.43044 1.00000
  O25 O 0.54838 0.27686 0.56956 1.00000
  O26 O 0.80669 0.63738 0.10295 1.00000
  O27 O 0.27686 0.56956 0.54838 1.00000
  O28 O 0.06261 0.36929 0.86783 1.00000
  O29 O 0.19331 0.89705 0.36262 1.00000
  O30 O 0.56956 0.54838 0.27686 1.00000
  O31 O 0.37660 0.12638 0.73314 1.00000
  O32 O 0.89705 0.36262 0.19331 1.00000
  O33 O 0.86783 0.06261 0.36929 1.00000
  O34 O 0.12638 0.73314 0.37660 1.00000
  O35 O 0.12696 0.36817 0.61674 1.00000
  O36 O 0.36929 0.86783 0.06261 1.00000
  O37 O 0.73314 0.37660 0.12638 1.00000
  O38 O 0.61674 0.12696 0.36817 1.00000
  O39 O 0.05186 0.06673 0.79417 1.00000
  O40 O 0.36817 0.61674 0.12696 1.00000
  O41 O 0.17145 0.22675 0.45257 1.00000
  O42 O 0.45257 0.17145 0.22675 1.00000
  O43 O 0.79417 0.05186 0.06673 1.00000
  O44 O 0.06673 0.79417 0.05186 1.00000
  O45 O 0.22675 0.45257 0.17145 1.00000
  O46 O 0.25468 0.05813 0.34741 1.00000
  O47 O 0.05813 0.34741 0.25468 1.00000
  O48 O 0.34741 0.25468 0.05813 1.00000
Get direct link