DyI3O11

Alexandria ALEX

Alex-ID: agm008290401 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

DyI3O11

Alex-ID

agm008290401

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

520.70

Å³

Cell a

7.3498

Cell b

8.0814

Cell c

9.7206

α angle

77.08

β angle

84.81

γ angle

67.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

DyI3O11

2.00 · 6.7%

6.00 · 20.0%

22.00 · 73.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3089

eV/atom

Corrected total energy

-166.8550

Raw total energy

-151.4046

Electronic Structure

Indirect band gap

1.5104

Direct band gap

1.5224

DOS at Fermi level

-0.0001

Total magnetisation

3.8559

μB

Additional Information

Prototype ID

AB3C11_27_spg2

Decomposition

DyI3O11

Computed at

2024-12-24 16:43:03

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: agm008290401).

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 agm008290401
data_agm008290401
_cell_length_a     7.34984
_cell_length_b     8.08136
_cell_length_c     9.72061
_cell_angle_alpha  77.08365
_cell_angle_beta   84.80977
_cell_angle_gamma  67.70886
_cell_volume       520.69588
_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 0.77118 0.86378 0.35353 1.00000
  Dy2 Dy 0.22882 0.13622 0.64647 1.00000
  I1 I 0.74627 0.10037 0.65642 1.00000
  I2 I 0.25373 0.89963 0.34358 1.00000
  I3 I 0.61988 0.64873 0.69496 1.00000
  I4 I 0.38012 0.35127 0.30504 1.00000
  I5 I 0.80821 0.22640 0.01916 1.00000
  I6 I 0.19179 0.77360 0.98084 1.00000
  O1 O 0.87401 0.26127 0.62999 1.00000
  O2 O 0.12599 0.73873 0.37001 1.00000
  O3 O 0.78043 0.06325 0.47254 1.00000
  O4 O 0.21957 0.93675 0.52746 1.00000
  O5 O 0.48836 0.25445 0.63113 1.00000
  O6 O 0.51164 0.74555 0.36887 1.00000
  O7 O 0.81034 0.67654 0.56426 1.00000
  O8 O 0.18966 0.32346 0.43574 1.00000
  O9 O 0.52502 0.89471 0.71009 1.00000
  O10 O 0.47498 0.10529 0.28991 1.00000
  O11 O 0.78225 0.53700 0.84466 1.00000
  O12 O 0.21775 0.46300 0.15534 1.00000
  O13 O 0.89138 0.00088 0.14842 1.00000
  O14 O 0.10862 0.99912 0.85158 1.00000
  O15 O 0.65434 0.18169 0.90707 1.00000
  O16 O 0.34566 0.81831 0.09293 1.00000
  O17 O 0.64171 0.36627 0.13513 1.00000
  O18 O 0.35829 0.63373 0.86487 1.00000
  O19 O 0.74991 0.73466 0.04458 1.00000
  O20 O 0.25009 0.26534 0.95542 1.00000
  O21 O 0.80373 0.65562 0.16646 1.00000
  O22 O 0.19627 0.34438 0.83354 1.00000

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