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K3DyV2O8

Alexandria ALEX

Alex-ID: agm040459066 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K3DyV2O8
Alex-ID
agm040459066
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
476.52
ų
Cell a
10.0149
Å
Cell b
5.9563
Å
Cell c
9.6778
Å
α angle
55.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3DyV2O8
K
6.00 · 21.4%
Dy
2.00 · 7.1%
V
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-2.7203
eV/atom
Corrected total energy
-207.7954
eV
Raw total energy
-189.8307
eV

Electronic Structure

Indirect band gap
3.6155
eV
Direct band gap
3.6155
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_39_spg14

Decomposition

K3DyV2O8

Computed at

2024-09-23 06:17:22.557755

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: agm040459066).

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 agm040459066
data_agm040459066
_cell_length_a     10.01491
_cell_length_b     5.95627
_cell_length_c     9.67782
_cell_angle_alpha  55.63221
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       476.51833
_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 0.15041 0.70423 0.77190 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.65041 0.29577 0.72810 1.00000
  K4 K 0.84959 0.29577 0.22810 1.00000
  K5 K 0.34959 0.70423 0.27190 1.00000
  K6 K 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  V1 V 0.67965 0.79707 0.23090 1.00000
  V2 V 0.17965 0.20293 0.26910 1.00000
  V3 V 0.32035 0.20293 0.76910 1.00000
  V4 V 0.82035 0.79707 0.73090 1.00000
  O1 O 0.64349 0.14328 0.08149 1.00000
  O2 O 0.35651 0.85672 0.91851 1.00000
  O3 O 0.40102 0.29327 0.59200 1.00000
  O4 O 0.14349 0.85672 0.41851 1.00000
  O5 O 0.88286 0.59531 0.66366 1.00000
  O6 O 0.64704 0.74720 0.77697 1.00000
  O7 O 0.85651 0.14328 0.58149 1.00000
  O8 O 0.90102 0.70673 0.90800 1.00000
  O9 O 0.59898 0.70673 0.40800 1.00000
  O10 O 0.14704 0.25280 0.72303 1.00000
  O11 O 0.09898 0.29327 0.09200 1.00000
  O12 O 0.61714 0.59531 0.16366 1.00000
  O13 O 0.11714 0.40469 0.33634 1.00000
  O14 O 0.38286 0.40469 0.83634 1.00000
  O15 O 0.35296 0.25280 0.22303 1.00000
  O16 O 0.85296 0.74720 0.27697 1.00000
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