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CaYNbFeO6

Alexandria ALEX

Alex-ID: agm011623958 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
CaYNbFeO6
Alex-ID
agm011623958
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
248.17
ų
Cell a
5.8007
Å
Cell b
5.4821
Å
Cell c
9.4360
Å
α angle
55.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYNbFeO6
Ca
2.00 · 10.0%
Y
2.00 · 10.0%
Nb
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-3.1482
eV/atom
Corrected total energy
-176.4574
eV
Raw total energy
-162.5640
eV

Electronic Structure

Indirect band gap
2.2527
eV
Direct band gap
2.2908
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ca2Nb2O7 Y2O3 FeO

Computed at

2024-05-05 00:57:29.005314

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: agm011623958).

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 agm011623958
data_agm011623958
_cell_length_a     5.80068
_cell_length_b     5.48213
_cell_length_c     9.43603
_cell_angle_alpha  55.79586
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.16708
_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 0.19189 0.76621 0.74985 1.00000
  Ca2 Ca 0.80811 0.76621 0.24985 1.00000
  Y1 Y 0.67621 0.22031 0.75615 1.00000
  Y2 Y 0.32379 0.22031 0.25615 1.00000
  Nb1 Nb 0.24246 0.49882 0.50088 1.00000
  Nb2 Nb 0.75754 0.49882 0.00088 1.00000
  Fe1 Fe 0.75384 0.99529 0.50255 1.00000
  Fe2 Fe 0.24616 0.99529 0.00255 1.00000
  O1 O 0.20645 0.61567 0.25441 1.00000
  O2 O 0.79355 0.61567 0.75441 1.00000
  O3 O 0.93017 0.86308 0.94069 1.00000
  O4 O 0.06983 0.86308 0.44069 1.00000
  O5 O 0.94565 0.26892 0.56230 1.00000
  O6 O 0.05435 0.26892 0.06230 1.00000
  O7 O 0.46973 0.75435 0.93583 1.00000
  O8 O 0.53027 0.75435 0.43583 1.00000
  O9 O 0.43838 0.15642 0.55165 1.00000
  O10 O 0.56162 0.15642 0.05165 1.00000
  O11 O 0.70426 0.36094 0.24570 1.00000
  O12 O 0.29574 0.36094 0.74570 1.00000
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