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Dy6Sb2O

Alexandria ALEX

Alex-ID: agm097900976 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy6Sb2O
Alex-ID
agm097900976
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
219.64
ų
Cell a
4.7968
Å
Cell b
4.7968
Å
Cell c
9.5456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Sb2O
Dy
6.00 · 66.7%
Sb
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2030
eV/atom
Formation energy
-1.0874
eV/atom
Corrected total energy
-50.6117
eV
Raw total energy
-49.9094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9907
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Dy2O3 Dy5Sb3 Dy

Computed at

2025-04-07 05:02:06

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: agm097900976).

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 agm097900976
data_agm097900976
_cell_length_a     4.79682
_cell_length_b     4.79682
_cell_length_c     9.54560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.63949
_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 0.00000 0.00000 0.75138 1.00000
  Dy2 Dy 0.00000 0.00000 0.24862 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Dy5 Dy 0.50000 0.00000 0.50000 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.74616 1.00000
  Sb2 Sb 0.50000 0.50000 0.25384 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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