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CeNdYSbO7

Alexandria ALEX

Alex-ID: agm011224809 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CeNdYSbO7
Alex-ID
agm011224809
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
320.53
ų
Cell a
7.6828
Å
Cell b
7.6828
Å
Cell c
7.6828
Å
α angle
120.69
°
β angle
119.34
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdYSbO7
Ce
2.00 · 9.1%
Nd
2.00 · 9.1%
Y
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-3.3218
eV/atom
Corrected total energy
-185.0781
eV
Raw total energy
-175.2460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0705
eV
DOS at Fermi level
8.1723
Total magnetisation
1.8549
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Y3SbO7 Nd3SbO7 CeO2 Nd3Sb5O12 Y2O3

Computed at

2025-03-02 00:08:01

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: agm011224809).

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 agm011224809
data_agm011224809
_cell_length_a     7.68278
_cell_length_b     7.68278
_cell_length_c     7.68278
_cell_angle_alpha  120.68808
_cell_angle_beta   119.34246
_cell_angle_gamma  89.97750
_cell_volume       320.52676
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.38292 0.63292 0.75000 1.00000
  O2 O 0.61708 0.36708 0.25000 1.00000
  O3 O 0.30812 0.05812 0.25000 1.00000
  O4 O 0.88971 0.63971 0.25000 1.00000
  O5 O 0.35574 0.67841 0.28283 1.00000
  O6 O 0.89558 0.07291 0.21717 1.00000
  O7 O 0.35574 0.07291 0.67733 1.00000
  O8 O 0.89558 0.67841 0.82267 1.00000
  O9 O 0.69188 0.94188 0.75000 1.00000
  O10 O 0.11029 0.36029 0.75000 1.00000
  O11 O 0.64426 0.32159 0.71717 1.00000
  O12 O 0.10442 0.92709 0.78283 1.00000
  O13 O 0.64426 0.92709 0.32267 1.00000
  O14 O 0.10442 0.32159 0.17733 1.00000
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