YI3O11

Alexandria ALEX

Alex-ID: agm005276281 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

YI3O11

Alex-ID

agm005276281

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

488.38

Å³

Cell a

7.3845

Cell b

7.8041

Cell c

9.4917

α angle

79.54

β angle

83.40

γ angle

65.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

YI3O11

2.00 · 6.7%

6.00 · 20.0%

22.00 · 73.3%

Energy & Stability

Energy above hull

0.2586

eV/atom

Formation energy

-1.0283

eV/atom

Corrected total energy

-162.1573

Raw total energy

-146.7069

Electronic Structure

Indirect band gap

0.3891

Direct band gap

0.3970

DOS at Fermi level

2.2389

Total magnetisation

8.0177

μB

Additional Information

Prototype ID

AB3C11_25_spg2

Decomposition

YO8 Y(IO3)3 I2O5

Computed at

2023-05-14 13:47:15.056948

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: agm005276281).

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 agm005276281
data_agm005276281
_cell_length_a     7.38448
_cell_length_b     7.80414
_cell_length_c     9.49166
_cell_angle_alpha  79.54331
_cell_angle_beta   83.39712
_cell_angle_gamma  65.33996
_cell_volume       488.38485
_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
  Y1 Y 0.71062 0.66537 0.16399 1.00000
  Y2 Y 0.28938 0.33463 0.83601 1.00000
  I1 I 0.69318 0.26488 0.48500 1.00000
  I2 I 0.30682 0.73512 0.51500 1.00000
  I3 I 0.75900 0.39900 0.84849 1.00000
  I4 I 0.24100 0.60100 0.15151 1.00000
  I5 I 0.11663 0.14962 0.18736 1.00000
  I6 I 0.88337 0.85038 0.81264 1.00000
  O1 O 0.59023 0.49703 0.35859 1.00000
  O2 O 0.40977 0.50297 0.64141 1.00000
  O3 O 0.85546 0.12034 0.35300 1.00000
  O4 O 0.14454 0.87966 0.64700 1.00000
  O5 O 0.85648 0.31515 0.58546 1.00000
  O6 O 0.14352 0.68485 0.41454 1.00000
  O7 O 0.64490 0.22594 0.86299 1.00000
  O8 O 0.35510 0.77406 0.13701 1.00000
  O9 O 0.02175 0.23196 0.86637 1.00000
  O10 O 0.97825 0.76804 0.13363 1.00000
  O11 O 0.71717 0.43396 0.03848 1.00000
  O12 O 0.28283 0.56604 0.96152 1.00000
  O13 O 0.27053 0.03915 0.34608 1.00000
  O14 O 0.72947 0.96085 0.65392 1.00000
  O15 O 0.01250 0.40269 0.21833 1.00000
  O16 O 0.98750 0.59731 0.78167 1.00000
  O17 O 0.31712 0.17621 0.06301 1.00000
  O18 O 0.68288 0.82379 0.93699 1.00000
  O19 O 0.63059 0.74544 0.49866 1.00000
  O20 O 0.36941 0.25456 0.50134 1.00000
  O21 O 0.61021 0.90902 0.30985 1.00000
  O22 O 0.38979 0.09098 0.69015 1.00000

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