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Ca2Dy2V3FeO12

Alexandria ALEX

Alex-ID: agm010743384 · Space group: P1 (#1)

Basic Information

Formula
Ca2Dy2V3FeO12
Alex-ID
agm010743384
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
230.32
ų
Cell a
5.3607
Å
Cell b
5.6480
Å
Cell c
7.6072
Å
α angle
89.88
°
β angle
90.35
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Dy2V3FeO12
Ca
2.00 · 10.0%
Dy
2.00 · 10.0%
V
3.00 · 15.0%
Fe
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-3.0261
eV/atom
Corrected total energy
-169.0509
eV
Raw total energy
-152.8444
eV

Electronic Structure

Indirect band gap
1.1654
eV
Direct band gap
1.2211
eV
DOS at Fermi level
-0.0076
Total magnetisation
7.0213
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

CaVO3 DyVO4 DyVO3 Dy2O3 FeO

Computed at

2024-04-07 21:28:08

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: agm010743384).

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 agm010743384
data_agm010743384
_cell_length_a     5.36071
_cell_length_b     5.64799
_cell_length_c     7.60719
_cell_angle_alpha  89.88442
_cell_angle_beta   90.34699
_cell_angle_gamma  90.22860
_cell_volume       230.31834
_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 0.51542 0.44642 0.75356 1.00000
  Ca2 Ca 0.01634 0.06051 0.24796 1.00000
  Dy1 Dy 0.97506 0.92388 0.75611 1.00000
  Dy2 Dy 0.48113 0.56682 0.24587 1.00000
  V1 V 0.50299 0.00139 0.50247 1.00000
  V2 V 0.00623 0.49405 0.49911 1.00000
  V3 V 0.49883 0.00703 0.00199 1.00000
  Fe1 Fe 0.99834 0.49385 0.00137 1.00000
  O1 O 0.79009 0.17583 0.94826 1.00000
  O2 O 0.70369 0.71335 0.55305 1.00000
  O3 O 0.20902 0.78915 0.44103 1.00000
  O4 O 0.31908 0.30558 0.05145 1.00000
  O5 O 0.21839 0.81709 0.04221 1.00000
  O6 O 0.30800 0.30357 0.44453 1.00000
  O7 O 0.80608 0.19006 0.55854 1.00000
  O8 O 0.69574 0.71042 0.95388 1.00000
  O9 O 0.38895 0.02987 0.73868 1.00000
  O10 O 0.08994 0.53198 0.73315 1.00000
  O11 O 0.59072 0.97088 0.25822 1.00000
  O12 O 0.88596 0.46827 0.26856 1.00000
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