Navigation

HEAS Data Platform · Materials Science Database

Ca3DyV2(MoO6)2

Alexandria ALEX

Alex-ID: agm011024751 · Space group: Pm (#6)

Basic Information

Formula
Ca3DyV2(MoO6)2
Alex-ID
agm011024751
Elements
5
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
244.53
ų
Cell a
5.6091
Å
Cell b
5.5467
Å
Cell c
7.8604
Å
α angle
89.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3DyV2(MoO6)2
Ca
3.00 · 15.0%
Dy
1.00 · 5.0%
V
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-2.8638
eV/atom
Corrected total energy
-167.2838
eV
Raw total energy
-148.4303
eV

Electronic Structure

Indirect band gap
1.0177
eV
Direct band gap
1.0177
eV
DOS at Fermi level
-0.0145
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

CaVO3 CaMoO3 DyVO3

Computed at

2024-05-14 21:43:34.593039

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: agm011024751).

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 agm011024751
data_agm011024751
_cell_length_a     5.60911
_cell_length_b     5.54667
_cell_length_c     7.86043
_cell_angle_alpha  89.18138
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.52746
_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
  Ca1 Ca 0.50000 0.97683 0.74558 1.00000
  Ca2 Ca 0.00000 0.47530 0.24997 1.00000
  Ca3 Ca 0.50000 0.02712 0.24677 1.00000
  Dy1 Dy 0.00000 0.53174 0.75459 1.00000
  V1 V 0.50000 0.49975 0.99917 1.00000
  V2 V 0.00000 0.00039 0.49837 1.00000
  Mo1 Mo 0.50000 0.49424 0.49797 1.00000
  Mo2 Mo 0.00000 0.00440 0.00237 1.00000
  O1 O 0.50000 0.60345 0.26467 1.00000
  O2 O 0.00000 0.12421 0.75219 1.00000
  O3 O 0.50000 0.40104 0.73949 1.00000
  O4 O 0.00000 0.89066 0.24630 1.00000
  O5 O 0.24181 0.74019 0.56259 1.00000
  O6 O 0.74705 0.25919 0.06093 1.00000
  O7 O 0.75819 0.74019 0.56259 1.00000
  O8 O 0.25295 0.25919 0.06093 1.00000
  O9 O 0.74714 0.24361 0.44607 1.00000
  O10 O 0.24857 0.74243 0.93168 1.00000
  O11 O 0.25286 0.24361 0.44607 1.00000
  O12 O 0.75143 0.74243 0.93168 1.00000
Get direct link