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HEAS Data Platform · Materials Science Database

Dy5Y11O24

Alexandria ALEX

Alex-ID: agm008608958 · Space group: C2 (#5)

Basic Information

Formula
Dy5Y11O24
Alex-ID
agm008608958
Elements
3
Sites
40
Space group
C2 (#5)
Crystal system
monoclinic
Volume
611.45
ų
Cell a
9.2615
Å
Cell b
9.2615
Å
Cell c
10.6934
Å
α angle
54.73
°
β angle
125.27
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Y11O24
Dy
5.00 · 12.5%
Y
11.00 · 27.5%
O
24.00 · 60.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-3.9853
eV/atom
Corrected total energy
-372.5208
eV
Raw total energy
-355.6658
eV

Electronic Structure

Indirect band gap
4.0154
eV
Direct band gap
4.0154
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B11C24_6_spg5

Decomposition

Dy19Y13O48 Y2O3

Computed at

2024-12-28 18:43:21

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: agm008608958).

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 agm008608958
data_agm008608958
_cell_length_a     9.26147
_cell_length_b     9.26147
_cell_length_c     10.69338
_cell_angle_alpha  54.73336
_cell_angle_beta   125.26664
_cell_angle_gamma  109.47174
_cell_volume       611.44795
_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 0.99996 0.50013 0.74996 1.00000
  Dy2 Dy 0.96726 0.96726 0.50000 1.00000
  Dy3 Dy 0.00005 0.49992 0.24999 1.00000
  Dy4 Dy 0.49992 0.00005 0.75001 1.00000
  Dy5 Dy 0.50013 0.99996 0.25004 1.00000
  Y1 Y 0.78266 0.71743 0.78259 1.00000
  Y2 Y 0.71743 0.78266 0.21741 1.00000
  Y3 Y 0.24999 0.75008 0.03257 1.00000
  Y4 Y 0.24990 0.75009 0.53266 1.00000
  Y5 Y 0.53268 0.53268 0.00000 1.00000
  Y6 Y 0.46734 0.46734 0.50000 1.00000
  Y7 Y 0.75009 0.24990 0.46734 1.00000
  Y8 Y 0.75008 0.24999 0.96743 1.00000
  Y9 Y 0.21724 0.28272 0.71721 1.00000
  Y10 Y 0.28272 0.21724 0.28279 1.00000
  Y11 Y 0.03277 0.03277 0.00000 1.00000
  O1 O 0.45736 0.76106 0.97781 1.00000
  O2 O 0.04242 0.73960 0.78079 1.00000
  O3 O 0.03160 0.27230 0.02045 1.00000
  O4 O 0.72815 0.96853 0.52038 1.00000
  O5 O 0.22781 0.46850 0.23881 1.00000
  O6 O 0.53152 0.77235 0.73877 1.00000
  O7 O 0.73960 0.04242 0.21921 1.00000
  O8 O 0.76106 0.45736 0.02219 1.00000
  O9 O 0.51115 0.72959 0.29263 1.00000
  O10 O 0.98889 0.77048 0.01106 1.00000
  O11 O 0.22919 0.01114 0.51112 1.00000
  O12 O 0.27040 0.48894 0.79267 1.00000
  O13 O 0.01114 0.22919 0.48888 1.00000
  O14 O 0.77048 0.98889 0.98894 1.00000
  O15 O 0.48894 0.27040 0.20733 1.00000
  O16 O 0.72959 0.51115 0.70737 1.00000
  O17 O 0.23883 0.54269 0.47772 1.00000
  O18 O 0.26127 0.95736 0.28162 1.00000
  O19 O 0.46850 0.22781 0.76119 1.00000
  O20 O 0.77235 0.53152 0.26123 1.00000
  O21 O 0.27230 0.03160 0.97955 1.00000
  O22 O 0.96853 0.72815 0.47962 1.00000
  O23 O 0.54269 0.23883 0.52228 1.00000
  O24 O 0.95736 0.26127 0.71838 1.00000
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