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HEAS Data Platform · Materials Science Database

Tb5Dy11O24

Alexandria ALEX

Alex-ID: agm008602717 · Space group: P1 (#1)

Basic Information

Formula
Tb5Dy11O24
Alex-ID
agm008602717
Elements
3
Sites
40
Space group
P1 (#1)
Crystal system
triclinic
Volume
620.74
ų
Cell a
9.3384
Å
Cell b
9.2825
Å
Cell c
9.3322
Å
α angle
108.00
°
β angle
110.39
°
γ angle
110.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Dy11O24
Tb
5.00 · 12.5%
Dy
11.00 · 27.5%
O
24.00 · 60.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-3.9475
eV/atom
Corrected total energy
-350.6986
eV
Raw total energy
-333.8436
eV

Electronic Structure

Indirect band gap
2.9467
eV
Direct band gap
3.0169
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B11C24_9_spg1

Decomposition

Tb11Dy5O24 Dy2O3

Computed at

2024-08-28 08:55:03.436314

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: agm008602717).

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 agm008602717
data_agm008602717
_cell_length_a     9.33835
_cell_length_b     9.28250
_cell_length_c     9.33216
_cell_angle_alpha  108.00468
_cell_angle_beta   110.39036
_cell_angle_gamma  110.24356
_cell_volume       620.73691
_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
  Tb1 Tb 0.94295 0.97595 0.49537 1.00000
  Tb2 Tb 0.46621 0.72284 0.24299 1.00000
  Tb3 Tb 0.97983 0.22309 0.25636 1.00000
  Tb4 Tb 0.71674 0.50178 0.24318 1.00000
  Tb5 Tb 0.23513 0.94391 0.25404 1.00000
  Dy1 Dy 0.23571 0.26069 0.97250 1.00000
  Dy2 Dy 0.98028 0.47519 0.03258 1.00000
  Dy3 Dy 0.49810 0.46424 0.50033 1.00000
  Dy4 Dy 0.68806 0.19262 0.49815 1.00000
  Dy5 Dy 0.46415 0.96345 0.96546 1.00000
  Dy6 Dy 0.19512 0.69202 0.50456 1.00000
  Dy7 Dy 0.18942 0.44393 0.70888 1.00000
  Dy8 Dy 0.75921 0.00246 0.78542 1.00000
  Dy9 Dy 0.95313 0.72425 0.72302 1.00000
  Dy10 Dy 0.50154 0.22430 0.77149 1.00000
  Dy11 Dy 0.78769 0.76027 0.02398 1.00000
  O1 O 0.46750 0.97131 0.21365 1.00000
  O2 O 0.45546 0.48016 0.26255 1.00000
  O3 O 0.00052 0.99001 0.77154 1.00000
  O4 O 0.21719 0.49602 0.96944 1.00000
  O5 O 0.44596 0.21093 0.50405 1.00000
  O6 O 0.23995 0.73091 0.29706 1.00000
  O7 O 0.02159 0.23898 0.04106 1.00000
  O8 O 0.25760 0.47084 0.50513 1.00000
  O9 O 0.93589 0.44303 0.25092 1.00000
  O10 O 0.69691 0.73858 0.21629 1.00000
  O11 O 0.47380 0.21203 0.01441 1.00000
  O12 O 0.98066 0.74917 0.48771 1.00000
  O13 O 0.71810 0.98068 0.02375 1.00000
  O14 O 0.93450 0.23309 0.49219 1.00000
  O15 O 0.24926 0.23774 0.72523 1.00000
  O16 O 0.20725 0.70990 0.76501 1.00000
  O17 O 0.74034 0.45479 0.49835 1.00000
  O18 O 0.01114 0.73557 0.98718 1.00000
  O19 O 0.69112 0.94264 0.50784 1.00000
  O20 O 0.76234 0.24892 0.76976 1.00000
  O21 O 0.02558 0.99610 0.27766 1.00000
  O22 O 0.71923 0.48975 0.98885 1.00000
  O23 O 0.45694 0.95438 0.71383 1.00000
  O24 O 0.69789 0.71350 0.73822 1.00000
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