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Dy4Sb3O2

Alexandria ALEX

Alex-ID: agm003340552 · Space group: C2/c (#15)

Basic Information

Formula
Dy4Sb3O2
Alex-ID
agm003340552
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
430.44
ų
Cell a
6.3627
Å
Cell b
8.4594
Å
Cell c
8.4594
Å
α angle
71.54
°
β angle
86.18
°
γ angle
86.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Sb3O2
Dy
8.00 · 44.4%
Sb
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-2.0495
eV/atom
Corrected total energy
-118.2885
eV
Raw total energy
-115.4794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

Dy2SbO2 DySb

Computed at

2022-01-29 23:48:34.970771

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: agm003340552).

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 agm003340552
data_agm003340552
_cell_length_a     6.36274
_cell_length_b     8.45937
_cell_length_c     8.45937
_cell_angle_alpha  71.53987
_cell_angle_beta   86.18324
_cell_angle_gamma  86.18324
_cell_volume       430.43884
_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 0.48539 0.91960 0.32725 1.00000
  Dy2 Dy 0.01461 0.67275 0.08040 1.00000
  Dy3 Dy 0.51461 0.08040 0.67275 1.00000
  Dy4 Dy 0.98539 0.32725 0.91960 1.00000
  Dy5 Dy 0.08359 0.23122 0.38646 1.00000
  Dy6 Dy 0.41641 0.61354 0.76878 1.00000
  Dy7 Dy 0.91641 0.76878 0.61354 1.00000
  Dy8 Dy 0.58359 0.38646 0.23122 1.00000
  Sb1 Sb 0.98208 0.96910 0.23594 1.00000
  Sb2 Sb 0.51792 0.76406 0.03090 1.00000
  Sb3 Sb 0.01792 0.03090 0.76406 1.00000
  Sb4 Sb 0.48208 0.23594 0.96910 1.00000
  Sb5 Sb 0.25000 0.52439 0.47561 1.00000
  Sb6 Sb 0.75000 0.47561 0.52439 1.00000
  O1 O 0.42521 0.15545 0.40279 1.00000
  O2 O 0.07479 0.59721 0.84455 1.00000
  O3 O 0.57479 0.84455 0.59721 1.00000
  O4 O 0.92521 0.40279 0.15545 1.00000
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