ErI3O11

Alexandria ALEX

Alex-ID: agm008290409 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

ErI3O11

Alex-ID

agm008290409

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

523.66

Å³

Cell a

7.2961

Cell b

8.1043

Cell c

9.7668

α angle

76.07

β angle

84.25

γ angle

69.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ErI3O11

2.00 · 6.7%

6.00 · 20.0%

22.00 · 73.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3099

eV/atom

Corrected total energy

-166.8042

Raw total energy

-151.3538

Electronic Structure

Indirect band gap

1.4503

Direct band gap

1.4627

DOS at Fermi level

-0.0002

Total magnetisation

3.8351

μB

Additional Information

Prototype ID

AB3C11_9_spg2

Decomposition

ErI3O11

Computed at

2024-12-10 05:47:49

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: agm008290409).

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 agm008290409
data_agm008290409
_cell_length_a     7.29605
_cell_length_b     8.10434
_cell_length_c     9.76682
_cell_angle_alpha  76.07482
_cell_angle_beta   84.25038
_cell_angle_gamma  69.12152
_cell_volume       523.66473
_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
  Er1 Er 0.76608 0.86953 0.35484 1.00000
  Er2 Er 0.23392 0.13047 0.64516 1.00000
  I1 I 0.75031 0.09582 0.65457 1.00000
  I2 I 0.24969 0.90418 0.34543 1.00000
  I3 I 0.61136 0.65138 0.69610 1.00000
  I4 I 0.38864 0.34862 0.30390 1.00000
  I5 I 0.80886 0.22319 0.01520 1.00000
  I6 I 0.19114 0.77681 0.98480 1.00000
  O1 O 0.88528 0.25359 0.62907 1.00000
  O2 O 0.11472 0.74641 0.37093 1.00000
  O3 O 0.78273 0.06399 0.47043 1.00000
  O4 O 0.21727 0.93601 0.52957 1.00000
  O5 O 0.49529 0.24899 0.63051 1.00000
  O6 O 0.50471 0.75101 0.36949 1.00000
  O7 O 0.80114 0.68112 0.56207 1.00000
  O8 O 0.19886 0.31888 0.43793 1.00000
  O9 O 0.52282 0.89525 0.70800 1.00000
  O10 O 0.47718 0.10475 0.29200 1.00000
  O11 O 0.77427 0.54142 0.84377 1.00000
  O12 O 0.22573 0.45858 0.15623 1.00000
  O13 O 0.88739 0.99894 0.14601 1.00000
  O14 O 0.11261 0.00106 0.85399 1.00000
  O15 O 0.65085 0.17980 0.90643 1.00000
  O16 O 0.34915 0.82020 0.09357 1.00000
  O17 O 0.64928 0.36036 0.13240 1.00000
  O18 O 0.35072 0.63964 0.86760 1.00000
  O19 O 0.77050 0.68460 0.07649 1.00000
  O20 O 0.22950 0.31540 0.92351 1.00000
  O21 O 0.82440 0.63071 0.20009 1.00000
  O22 O 0.17560 0.36929 0.79991 1.00000

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