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Dy3SbO7

Alexandria ALEX

Alex-ID: agm012983124 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Dy3SbO7
Alex-ID
agm012983124
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
298.50
ų
Cell a
6.4232
Å
Cell b
6.4763
Å
Cell c
7.5743
Å
α angle
106.78
°
β angle
89.77
°
γ angle
98.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3SbO7
Dy
6.00 · 27.3%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-3.4324
eV/atom
Corrected total energy
-180.7949
eV
Raw total energy
-170.9629
eV

Electronic Structure

Indirect band gap
3.0043
eV
Direct band gap
3.0460
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C7_25_spg2

Decomposition

Dy3SbO7

Computed at

2024-10-25 17:34:36.739263

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: agm012983124).

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 agm012983124
data_agm012983124
_cell_length_a     6.42324
_cell_length_b     6.47626
_cell_length_c     7.57431
_cell_angle_alpha  106.78183
_cell_angle_beta   89.76500
_cell_angle_gamma  98.01450
_cell_volume       298.49764
_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
  Dy1 Dy 0.73509 0.46452 0.11661 1.00000
  Dy2 Dy 0.73611 0.46998 0.61293 1.00000
  Dy3 Dy 0.54062 0.99474 0.74871 1.00000
  Dy4 Dy 0.45938 0.00526 0.25129 1.00000
  Dy5 Dy 0.26389 0.53002 0.38707 1.00000
  Dy6 Dy 0.26491 0.53548 0.88339 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.70986 0.06579 0.48443 1.00000
  O2 O 0.92472 0.67874 0.95593 1.00000
  O3 O 0.70816 0.06863 0.04735 1.00000
  O4 O 0.92889 0.66781 0.38724 1.00000
  O5 O 0.89888 0.93016 0.73190 1.00000
  O6 O 0.55827 0.35202 0.83390 1.00000
  O7 O 0.54624 0.36171 0.34348 1.00000
  O8 O 0.45376 0.63829 0.65652 1.00000
  O9 O 0.44173 0.64798 0.16610 1.00000
  O10 O 0.10112 0.06984 0.26810 1.00000
  O11 O 0.07111 0.33219 0.61276 1.00000
  O12 O 0.29184 0.93137 0.95265 1.00000
  O13 O 0.07528 0.32126 0.04407 1.00000
  O14 O 0.29014 0.93421 0.51557 1.00000
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