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HEAS Data Platform · Materials Science Database

Y7IrI12

Alexandria ALEX

Alex-ID: agm005774911 · Space group: R-3 (#148)

Basic Information

Formula
Y7IrI12
Alex-ID
agm005774911
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
786.56
ų
Cell a
10.9819
Å
Cell b
9.8032
Å
Cell c
9.8032
Å
α angle
106.91
°
β angle
111.93
°
γ angle
111.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7IrI12
Y
7.00 · 35.0%
Ir
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2768
eV/atom
Corrected total energy
-98.2405
eV
Raw total energy
-98.2405
eV

Electronic Structure

Indirect band gap
0.2432
eV
Direct band gap
0.2885
eV
DOS at Fermi level
5.9459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Y7IrI12

Computed at

2023-07-16 11:56:21.827307

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: agm005774911).

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 agm005774911
data_agm005774911
_cell_length_a     10.98194
_cell_length_b     9.80324
_cell_length_c     9.80324
_cell_angle_alpha  106.90856
_cell_angle_beta   111.92621
_cell_angle_gamma  111.92621
_cell_volume       786.55941
_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 0.09472 0.79816 0.07265 1.00000
  Y2 Y 0.97793 0.07265 0.27449 1.00000
  Y3 Y 0.70344 0.72551 0.79816 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.29656 0.27449 0.20184 1.00000
  Y6 Y 0.02207 0.92735 0.72551 1.00000
  Y7 Y 0.90528 0.20184 0.92735 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  I1 I 0.22466 0.54981 0.15400 1.00000
  I2 I 0.92934 0.15400 0.60419 1.00000
  I3 I 0.61367 0.77577 0.07731 1.00000
  I4 I 0.46363 0.07731 0.30153 1.00000
  I5 I 0.32515 0.39581 0.54981 1.00000
  I6 I 0.16210 0.69847 0.77577 1.00000
  I7 I 0.83790 0.30153 0.22423 1.00000
  I8 I 0.67485 0.60419 0.45019 1.00000
  I9 I 0.53637 0.92269 0.69847 1.00000
  I10 I 0.38633 0.22423 0.92269 1.00000
  I11 I 0.07066 0.84600 0.39581 1.00000
  I12 I 0.77534 0.45019 0.84600 1.00000
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