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CePrDySbO7

Alexandria ALEX

Alex-ID: agm011292364 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
CePrDySbO7
Alex-ID
agm011292364
Elements
5
Sites
22
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
322.56
ų
Cell a
7.6972
Å
Cell b
7.6972
Å
Cell c
7.6972
Å
α angle
120.28
°
β angle
119.67
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrDySbO7
Ce
2.00 · 9.1%
Pr
2.00 · 9.1%
Dy
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-3.3212
eV/atom
Corrected total energy
-181.3691
eV
Raw total energy
-171.5370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
13.2810
Total magnetisation
1.9141
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Pr2DySbO7 Dy3SbO7 CeO2 Pr3Sb5O12 Dy2O3

Computed at

2024-07-31 11:06:55.035198

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: agm011292364).

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 agm011292364
data_agm011292364
_cell_length_a     7.69719
_cell_length_b     7.69719
_cell_length_c     7.69719
_cell_angle_alpha  120.28436
_cell_angle_beta   119.67277
_cell_angle_gamma  90.03794
_cell_volume       322.55744
_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 0.40299 0.90299 1.00000
  Ce2 Ce 0.00000 0.40299 0.40299 1.00000
  Pr1 Pr 0.99269 0.90943 0.41674 1.00000
  Pr2 Pr 0.00731 0.42405 0.91674 1.00000
  Dy1 Dy 0.50003 0.40625 0.40622 1.00000
  Dy2 Dy 0.49997 0.90620 0.90622 1.00000
  Sb1 Sb 0.00000 0.90937 0.90937 1.00000
  Sb2 Sb 0.50000 0.90937 0.40937 1.00000
  O1 O 0.38925 0.54590 0.65666 1.00000
  O2 O 0.61075 0.26741 0.15666 1.00000
  O3 O 0.18841 0.84242 0.15401 1.00000
  O4 O 0.87630 0.53556 0.15925 1.00000
  O5 O 0.40051 0.59103 0.23989 1.00000
  O6 O 0.85387 0.98059 0.08184 1.00000
  O7 O 0.39875 0.98059 0.62673 1.00000
  O8 O 0.85114 0.59103 0.69052 1.00000
  O9 O 0.81159 0.96560 0.65401 1.00000
  O10 O 0.12370 0.28295 0.65925 1.00000
  O11 O 0.60125 0.22798 0.58184 1.00000
  O12 O 0.14886 0.83938 0.73989 1.00000
  O13 O 0.59949 0.83938 0.19052 1.00000
  O14 O 0.14613 0.22798 0.12673 1.00000
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