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CaDyV4O12

Alexandria ALEX

Alex-ID: agm005285158 · Space group: Amm2 (#38)

Basic Information

Formula
CaDyV4O12
Alex-ID
agm005285158
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
214.25
ų
Cell a
5.3618
Å
Cell b
5.3618
Å
Cell c
7.4700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDyV4O12
Ca
1.00 · 5.6%
Dy
1.00 · 5.6%
V
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
-2.6618
eV/atom
Corrected total energy
-150.4910
eV
Raw total energy
-135.3355
eV

Electronic Structure

Indirect band gap
0.0957
eV
Direct band gap
0.1192
eV
DOS at Fermi level
1.1936
Total magnetisation
1.0048
μB

Additional Information

Prototype ID

ABC4D12_99_spg38

Decomposition

CaV2O6 DyVO4 VO2

Computed at

2023-05-07 16:23:30.376829

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: agm005285158).

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 agm005285158
data_agm005285158
_cell_length_a     5.36176
_cell_length_b     5.36176
_cell_length_c     7.47003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.91453
_cell_volume       214.25140
_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 0.55195 0.44805 0.00000 1.00000
  Dy1 Dy 0.97272 0.02728 0.50000 1.00000
  V1 V 0.03255 0.48771 0.75295 1.00000
  V2 V 0.03255 0.48771 0.24705 1.00000
  V3 V 0.51229 0.96745 0.24705 1.00000
  V4 V 0.51229 0.96745 0.75295 1.00000
  O1 O 0.28419 0.30798 0.75063 1.00000
  O2 O 0.69202 0.71581 0.75063 1.00000
  O3 O 0.69202 0.71581 0.24937 1.00000
  O4 O 0.28419 0.30798 0.24937 1.00000
  O5 O 0.78381 0.21619 0.77868 1.00000
  O6 O 0.18988 0.81012 0.70455 1.00000
  O7 O 0.18988 0.81012 0.29545 1.00000
  O8 O 0.78381 0.21619 0.22132 1.00000
  O9 O 0.02268 0.54659 0.00000 1.00000
  O10 O 0.96966 0.45331 0.50000 1.00000
  O11 O 0.45341 0.97732 0.00000 1.00000
  O12 O 0.54669 0.03034 0.50000 1.00000
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