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HEAS Data Platform · Materials Science Database

K8Dy(WO4)6

Alexandria ALEX

Alex-ID: agm021508540 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K8Dy(WO4)6
Alex-ID
agm021508540
Elements
4
Sites
78
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,391.38
ų
Cell a
10.5041
Å
Cell b
10.5041
Å
Cell c
14.6286
Å
α angle
83.42
°
β angle
83.42
°
γ angle
117.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Dy(WO4)6
K
16.00 · 20.5%
Dy
2.00 · 2.6%
W
12.00 · 15.4%
O
48.00 · 61.5%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-2.2983
eV/atom
Corrected total energy
-599.5449
eV
Raw total energy
-513.6230
eV

Electronic Structure

Indirect band gap
0.0161
eV
Direct band gap
0.0161
eV
DOS at Fermi level
53.0547
Total magnetisation
2.8067
μB

Additional Information

Prototype ID

AB6C8D24_2_spg15

Decomposition

KO4 KDy(WO4)2 K2W2O7 K2WO4

Computed at

2024-11-16 17:17:03.932140

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: agm021508540).

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 agm021508540
data_agm021508540
_cell_length_a     10.50410
_cell_length_b     10.50410
_cell_length_c     14.62856
_cell_angle_alpha  83.42291
_cell_angle_beta   83.42291
_cell_angle_gamma  117.86017
_cell_volume       1391.38496
_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 0.91286 0.08714 0.75000 1.00000
  K2 K 0.08714 0.91286 0.25000 1.00000
  K3 K 0.96844 0.81680 0.54826 1.00000
  K4 K 0.18320 0.03156 0.95174 1.00000
  K5 K 0.03156 0.18320 0.45174 1.00000
  K6 K 0.81680 0.96844 0.04826 1.00000
  K7 K 0.32727 0.48547 0.53876 1.00000
  K8 K 0.51453 0.67273 0.96124 1.00000
  K9 K 0.67273 0.51453 0.46124 1.00000
  K10 K 0.48547 0.32727 0.03876 1.00000
  K11 K 0.58594 0.41406 0.75000 1.00000
  K12 K 0.41406 0.58594 0.25000 1.00000
  K13 K 0.67533 0.17340 0.54341 1.00000
  K14 K 0.82660 0.32467 0.95659 1.00000
  K15 K 0.32467 0.82660 0.45659 1.00000
  K16 K 0.17340 0.67533 0.04341 1.00000
  Dy1 Dy 0.26749 0.73251 0.75000 1.00000
  Dy2 Dy 0.73251 0.26749 0.25000 1.00000
  W1 W 0.28095 0.11688 0.65882 1.00000
  W2 W 0.88312 0.71905 0.84118 1.00000
  W3 W 0.71905 0.88312 0.34118 1.00000
  W4 W 0.11688 0.28095 0.15882 1.00000
  W5 W 0.96497 0.45799 0.65026 1.00000
  W6 W 0.54201 0.03503 0.84974 1.00000
  W7 W 0.03503 0.54201 0.34974 1.00000
  W8 W 0.45799 0.96497 0.15026 1.00000
  W9 W 0.59532 0.78618 0.64849 1.00000
  W10 W 0.21382 0.40468 0.85151 1.00000
  W11 W 0.40468 0.21382 0.35151 1.00000
  W12 W 0.78618 0.59532 0.14849 1.00000
  O1 O 0.51913 0.75348 0.77343 1.00000
  O2 O 0.24652 0.48087 0.72657 1.00000
  O3 O 0.48087 0.24652 0.22657 1.00000
  O4 O 0.75348 0.51913 0.27343 1.00000
  O5 O 0.44354 0.79524 0.60393 1.00000
  O6 O 0.20476 0.55646 0.89607 1.00000
  O7 O 0.55646 0.20476 0.39607 1.00000
  O8 O 0.79524 0.44354 0.10393 1.00000
  O9 O 0.60807 0.63356 0.61079 1.00000
  O10 O 0.36644 0.39193 0.88921 1.00000
  O11 O 0.39193 0.36644 0.38921 1.00000
  O12 O 0.63356 0.60807 0.11079 1.00000
  O13 O 0.89535 0.37657 0.77309 1.00000
  O14 O 0.62343 0.10465 0.72691 1.00000
  O15 O 0.10465 0.62343 0.22691 1.00000
  O16 O 0.37657 0.89535 0.27309 1.00000
  O17 O 0.76076 0.96113 0.60302 1.00000
  O18 O 0.03887 0.23924 0.89698 1.00000
  O19 O 0.23924 0.03887 0.39698 1.00000
  O20 O 0.96113 0.76076 0.10302 1.00000
  O21 O 0.12100 0.64501 0.63487 1.00000
  O22 O 0.35499 0.87900 0.86513 1.00000
  O23 O 0.87900 0.35499 0.36513 1.00000
  O24 O 0.64501 0.12100 0.13487 1.00000
  O25 O 0.01049 0.33694 0.59176 1.00000
  O26 O 0.66306 0.98951 0.90824 1.00000
  O27 O 0.98951 0.66306 0.40824 1.00000
  O28 O 0.33694 0.01049 0.09176 1.00000
  O29 O 0.81734 0.46781 0.60225 1.00000
  O30 O 0.53219 0.18266 0.89775 1.00000
  O31 O 0.18266 0.53219 0.39775 1.00000
  O32 O 0.46781 0.81734 0.10225 1.00000
  O33 O 0.23774 0.16103 0.77043 1.00000
  O34 O 0.83897 0.76226 0.72957 1.00000
  O35 O 0.76226 0.83897 0.22957 1.00000
  O36 O 0.16103 0.23774 0.27043 1.00000
  O37 O 0.13518 0.09576 0.59637 1.00000
  O38 O 0.90424 0.86482 0.90363 1.00000
  O39 O 0.86482 0.90424 0.40363 1.00000
  O40 O 0.09576 0.13518 0.09637 1.00000
  O41 O 0.29406 0.94785 0.67352 1.00000
  O42 O 0.05215 0.70594 0.82648 1.00000
  O43 O 0.70594 0.05215 0.32648 1.00000
  O44 O 0.94785 0.29406 0.17352 1.00000
  O45 O 0.45348 0.27112 0.59600 1.00000
  O46 O 0.72888 0.54652 0.90400 1.00000
  O47 O 0.54652 0.72888 0.40400 1.00000
  O48 O 0.27112 0.45348 0.09600 1.00000
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