Dy6Sb4(SeO4)3
Alexandria ALEXAlex-ID: agm017010025 · Space group: Fd-3m (#227)
Basic Information
Formula
Dy6Sb4(SeO4)3
Alex-ID
agm017010025
Elements
4
Sites
50
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
822.60
ų
Cell a
10.5169
Å
Cell b
10.5169
Å
Cell c
10.5169
Å
α angle
119.99
°
β angle
119.99
°
γ angle
90.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Dy6Sb4(SeO4)3
Dy
12.00 · 24.0%
Sb
8.00 · 16.0%
Se
6.00 · 12.0%
O
24.00 · 48.0%
Energy & Stability
Energy above hull
0.0444
eV/atom
Formation energy
-2.7899
eV/atom
Corrected total energy
-367.6593
eV
Raw total energy
-350.8043
eV
Electronic Structure
Indirect band gap
0.8854
eV
Direct band gap
0.8854
eV
DOS at Fermi level
-0.0171
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C6D12_0_spg122
Decomposition
Dy3Sb5O12 Sb2Se3 Dy2O3
Computed at
2025-01-06 08:18:50
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: agm017010025).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017010025
data_agm017010025
_cell_length_a 10.51688
_cell_length_b 10.51688
_cell_length_c 10.51688
_cell_angle_alpha 119.99322
_cell_angle_beta 119.99322
_cell_angle_gamma 90.01174
_cell_volume 822.60220
_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 0.30391 0.30380 0.60765 1.00000
Dy2 Dy 0.69620 0.30385 0.00012 1.00000
Dy3 Dy 0.05380 0.55391 0.10765 1.00000
Dy4 Dy 0.44609 0.55373 0.49988 1.00000
Dy5 Dy 0.30373 0.69609 0.99988 1.00000
Dy6 Dy 0.69615 0.69627 0.39235 1.00000
Dy7 Dy 0.05385 0.94620 0.50012 1.00000
Dy8 Dy 0.44627 0.94615 0.89235 1.00000
Dy9 Dy 0.05374 0.55374 0.50000 1.00000
Dy10 Dy 0.30374 0.30374 0.00000 1.00000
Dy11 Dy 0.69626 0.69626 0.00000 1.00000
Dy12 Dy 0.44626 0.94626 0.50000 1.00000
Sb1 Sb 0.08656 0.25988 0.17323 1.00000
Sb2 Sb 0.00988 0.33656 0.67323 1.00000
Sb3 Sb 0.66333 0.33665 0.32677 1.00000
Sb4 Sb 0.08665 0.91333 0.82677 1.00000
Sb5 Sb 0.66335 0.99012 0.32668 1.00000
Sb6 Sb 0.74012 0.91335 0.82668 1.00000
Sb7 Sb 0.08667 0.91344 0.17332 1.00000
Sb8 Sb 0.66344 0.33667 0.67332 1.00000
Se1 Se 0.25000 0.75000 0.50000 1.00000
Se2 Se 0.50000 0.50000 0.00000 1.00000
Se3 Se 0.37500 0.12549 0.25049 1.00000
Se4 Se 0.87549 0.62500 0.75049 1.00000
Se5 Se 0.87500 0.12451 0.74951 1.00000
Se6 Se 0.87451 0.12500 0.24951 1.00000
O1 O 0.15967 0.47332 0.68617 1.00000
O2 O 0.78715 0.47350 0.31383 1.00000
O3 O 0.22332 0.40967 0.18617 1.00000
O4 O 0.22350 0.03715 0.81383 1.00000
O5 O 0.59033 0.77650 0.81365 1.00000
O6 O 0.96285 0.77668 0.18635 1.00000
O7 O 0.52650 0.84033 0.31365 1.00000
O8 O 0.52668 0.21285 0.68635 1.00000
O9 O 0.22331 0.40958 0.44681 1.00000
O10 O 0.96278 0.40969 0.18622 1.00000
O11 O 0.15958 0.47331 0.94681 1.00000
O12 O 0.52655 0.47347 0.31378 1.00000
O13 O 0.22347 0.77655 0.81378 1.00000
O14 O 0.96277 0.77650 0.55319 1.00000
O15 O 0.15969 0.21278 0.68622 1.00000
O16 O 0.52650 0.21277 0.05319 1.00000
O17 O 0.52653 0.84031 0.05308 1.00000
O18 O 0.78723 0.84042 0.31373 1.00000
O19 O 0.59031 0.77653 0.55308 1.00000
O20 O 0.22350 0.77669 0.18627 1.00000
O21 O 0.52669 0.47350 0.68627 1.00000
O22 O 0.78722 0.47345 0.94692 1.00000
O23 O 0.59042 0.03723 0.81373 1.00000
O24 O 0.22345 0.03722 0.44692 1.00000
