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Y6IO12

Alexandria ALEX

Alex-ID: agm006089680 · Space group: R-3 (#148)

Basic Information

Formula
Y6IO12
Alex-ID
agm006089680
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
269.33
ų
Cell a
6.5416
Å
Cell b
6.5416
Å
Cell c
6.5416
Å
α angle
98.63
°
β angle
98.63
°
γ angle
98.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6IO12
Y
6.00 · 31.6%
I
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3515
eV/atom
Corrected total energy
-163.5056
eV
Raw total energy
-155.0781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.2768
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Y6IO12

Computed at

2023-08-26 05:01:18.204444

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: agm006089680).

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 agm006089680
data_agm006089680
_cell_length_a     6.54157
_cell_length_b     6.54157
_cell_length_c     6.54157
_cell_angle_alpha  98.62892
_cell_angle_beta   98.62890
_cell_angle_gamma  98.62891
_cell_volume       269.33007
_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 0.68257 0.85507 0.38936 1.00000
  Y2 Y 0.61064 0.31743 0.14493 1.00000
  Y3 Y 0.14493 0.61064 0.31743 1.00000
  Y4 Y 0.31743 0.14493 0.61064 1.00000
  Y5 Y 0.38936 0.68257 0.85507 1.00000
  Y6 Y 0.85507 0.38936 0.68257 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82273 0.56802 0.40778 1.00000
  O2 O 0.40778 0.82273 0.56802 1.00000
  O3 O 0.56802 0.40778 0.82273 1.00000
  O4 O 0.17727 0.43198 0.59222 1.00000
  O5 O 0.59222 0.17727 0.43198 1.00000
  O6 O 0.43198 0.59222 0.17727 1.00000
  O7 O 0.06841 0.96289 0.30473 1.00000
  O8 O 0.03711 0.69527 0.93159 1.00000
  O9 O 0.69527 0.93159 0.03711 1.00000
  O10 O 0.93159 0.03711 0.69527 1.00000
  O11 O 0.96289 0.30473 0.06841 1.00000
  O12 O 0.30473 0.06841 0.96289 1.00000
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