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HEAS Data Platform · Materials Science Database

Y7CoI12

Alexandria ALEX

Alex-ID: agm005775042 · Space group: R-3 (#148)

Basic Information

Formula
Y7CoI12
Alex-ID
agm005775042
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
775.90
ų
Cell a
9.7485
Å
Cell b
9.7485
Å
Cell c
9.7485
Å
α angle
106.79
°
β angle
106.79
°
γ angle
106.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7CoI12
Y
7.00 · 35.0%
Co
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2129
eV/atom
Corrected total energy
-95.2253
eV
Raw total energy
-95.2253
eV

Electronic Structure

Indirect band gap
0.2901
eV
Direct band gap
0.3306
eV
DOS at Fermi level
3.8406
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Y7CoI12

Computed at

2023-07-15 17:30:41.492931

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: agm005775042).

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 agm005775042
data_agm005775042
_cell_length_a     9.74854
_cell_length_b     9.74854
_cell_length_c     9.74854
_cell_angle_alpha  106.79149
_cell_angle_beta   106.79149
_cell_angle_gamma  106.79150
_cell_volume       775.89830
_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 0.97904 0.71176 0.90778 1.00000
  Y2 Y 0.28824 0.09222 0.02096 1.00000
  Y3 Y 0.09222 0.02096 0.28824 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Y5 Y 0.90778 0.97904 0.71176 1.00000
  Y6 Y 0.71176 0.90778 0.97904 1.00000
  Y7 Y 0.02096 0.28824 0.09222 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  I1 I 0.93046 0.32472 0.77597 1.00000
  I2 I 0.67528 0.22403 0.06954 1.00000
  I3 I 0.46307 0.16078 0.38554 1.00000
  I4 I 0.83922 0.61446 0.53693 1.00000
  I5 I 0.22403 0.06954 0.67528 1.00000
  I6 I 0.61446 0.53693 0.83922 1.00000
  I7 I 0.38554 0.46307 0.16078 1.00000
  I8 I 0.77597 0.93046 0.32472 1.00000
  I9 I 0.16078 0.38554 0.46307 1.00000
  I10 I 0.53693 0.83922 0.61446 1.00000
  I11 I 0.32472 0.77597 0.93046 1.00000
  I12 I 0.06954 0.67528 0.22403 1.00000
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