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DyYV2O6

Alexandria ALEX

Alex-ID: agm057231069 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
DyYV2O6
Alex-ID
agm057231069
Elements
4
Sites
20
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
234.57
ų
Cell a
5.3343
Å
Cell b
5.7463
Å
Cell c
7.6525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyYV2O6
Dy
2.00 · 10.0%
Y
2.00 · 10.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2739
eV/atom
Corrected total energy
-183.5842
eV
Raw total energy
-168.4287
eV

Electronic Structure

Indirect band gap
1.5164
eV
Direct band gap
1.5164
eV
DOS at Fermi level
-0.0001
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_2129_spg26

Decomposition

DyVO3 YVO3

Computed at

2025-01-24 16:57:08

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: agm057231069).

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 agm057231069
data_agm057231069
_cell_length_a     5.33425
_cell_length_b     5.74633
_cell_length_c     7.65245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.56576
_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
  Dy1 Dy 0.27028 0.57024 0.50000 1.00000
  Dy2 Dy 0.72972 0.07024 0.50000 1.00000
  Y1 Y 0.22993 0.43010 0.00000 1.00000
  Y2 Y 0.77007 0.93010 0.00000 1.00000
  V1 V 0.75008 0.50002 0.25041 1.00000
  V2 V 0.24992 0.00002 0.74959 1.00000
  V3 V 0.75008 0.50002 0.74959 1.00000
  V4 V 0.24992 0.00002 0.25041 1.00000
  O1 O 0.13095 0.95295 0.50000 1.00000
  O2 O 0.86905 0.45295 0.50000 1.00000
  O3 O 0.36756 0.04693 0.00000 1.00000
  O4 O 0.63244 0.54693 0.00000 1.00000
  O5 O 0.05595 0.68859 0.80843 1.00000
  O6 O 0.94405 0.18859 0.19157 1.00000
  O7 O 0.44475 0.31113 0.30975 1.00000
  O8 O 0.55525 0.81113 0.69025 1.00000
  O9 O 0.44475 0.31113 0.69025 1.00000
  O10 O 0.55525 0.81113 0.30975 1.00000
  O11 O 0.05595 0.68859 0.19157 1.00000
  O12 O 0.94405 0.18859 0.80843 1.00000
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