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KTm(WO4)2

Alexandria ALEX

Alex-ID: agm018966564 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
KTm(WO4)2
Alex-ID
agm018966564
Elements
4
Sites
24
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
345.53
ų
Cell a
5.2413
Å
Cell b
5.9166
Å
Cell c
11.1518
Å
α angle
90.00
°
β angle
92.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTm(WO4)2
K
2.00 · 8.3%
Tm
2.00 · 8.3%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-2.6430
eV/atom
Corrected total energy
-205.7231
eV
Raw total energy
-177.0825
eV

Electronic Structure

Indirect band gap
3.6835
eV
Direct band gap
3.6835
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2264_spg2

Decomposition

KTm(WO4)2

Computed at

2025-01-01 01:39:40

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: agm018966564).

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 agm018966564
data_agm018966564
_cell_length_a     5.24128
_cell_length_b     5.91656
_cell_length_c     11.15179
_cell_angle_alpha  90.00000
_cell_angle_beta   92.34513
_cell_angle_gamma  90.00000
_cell_volume       345.53105
_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 0.75000 0.70522 0.50000 1.00000
  K2 K 0.25000 0.29478 0.50000 1.00000
  Tm1 Tm 0.75000 0.69478 0.00000 1.00000
  Tm2 Tm 0.25000 0.30522 0.00000 1.00000
  W1 W 0.24013 0.82877 0.22790 1.00000
  W2 W 0.75987 0.17123 0.77210 1.00000
  W3 W 0.25987 0.82877 0.77210 1.00000
  W4 W 0.74013 0.17123 0.22790 1.00000
  O1 O 0.86088 0.36341 0.33751 1.00000
  O2 O 0.13912 0.63659 0.66249 1.00000
  O3 O 0.63912 0.36341 0.66249 1.00000
  O4 O 0.36088 0.63659 0.33751 1.00000
  O5 O 0.93561 0.90670 0.31001 1.00000
  O6 O 0.06439 0.09330 0.68999 1.00000
  O7 O 0.56439 0.90670 0.68999 1.00000
  O8 O 0.43561 0.09330 0.31001 1.00000
  O9 O 0.53456 0.89875 0.12396 1.00000
  O10 O 0.46544 0.10125 0.87604 1.00000
  O11 O 0.96544 0.89875 0.87604 1.00000
  O12 O 0.03456 0.10125 0.12396 1.00000
  O13 O 0.60639 0.37674 0.10927 1.00000
  O14 O 0.39361 0.62326 0.89073 1.00000
  O15 O 0.89361 0.37674 0.89073 1.00000
  O16 O 0.10639 0.62326 0.10927 1.00000
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