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Ca2Y2V3FeO14

Alexandria ALEX

Alex-ID: agm010739826 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2Y2V3FeO14
Alex-ID
agm010739826
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.17
ų
Cell a
7.1431
Å
Cell b
7.1431
Å
Cell c
7.0924
Å
α angle
60.78
°
β angle
60.78
°
γ angle
60.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Y2V3FeO14
Ca
2.00 · 9.1%
Y
2.00 · 9.1%
V
3.00 · 13.6%
Fe
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
-2.9068
eV/atom
Corrected total energy
-186.1128
eV
Raw total energy
-168.5017
eV

Electronic Structure

Indirect band gap
1.2152
eV
Direct band gap
1.3668
eV
DOS at Fermi level
-0.0024
Total magnetisation
4.9953
μB

Additional Information

Prototype ID

AB2C2D3E14_0_spg12

Decomposition

Ca(FeO2)2 YVO4 Ca3V2O8

Computed at

2024-06-24 11:38:19.878189

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: agm010739826).

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 agm010739826
data_agm010739826
_cell_length_a     7.14308
_cell_length_b     7.14308
_cell_length_c     7.09240
_cell_angle_alpha  60.77744
_cell_angle_beta   60.77744
_cell_angle_gamma  60.67077
_cell_volume       260.17044
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.68714 0.68714 0.06593 1.00000
  O2 O 0.07800 0.07800 0.66243 1.00000
  O3 O 0.06800 0.68579 0.68308 1.00000
  O4 O 0.66435 0.07026 0.08184 1.00000
  O5 O 0.07026 0.66435 0.08184 1.00000
  O6 O 0.68579 0.06800 0.68308 1.00000
  O7 O 0.31286 0.31286 0.93407 1.00000
  O8 O 0.92200 0.92200 0.33757 1.00000
  O9 O 0.93200 0.31421 0.31692 1.00000
  O10 O 0.33565 0.92974 0.91816 1.00000
  O11 O 0.92974 0.33565 0.91816 1.00000
  O12 O 0.31421 0.93200 0.31692 1.00000
  O13 O 0.63051 0.63051 0.61785 1.00000
  O14 O 0.36949 0.36949 0.38215 1.00000
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