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Y7TeI12

Alexandria ALEX

Alex-ID: agm005805280 · Space group: R-3 (#148)

Basic Information

Formula
Y7TeI12
Alex-ID
agm005805280
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
755.71
ų
Cell a
9.7785
Å
Cell b
9.7785
Å
Cell c
9.7785
Å
α angle
108.03
°
β angle
108.03
°
γ angle
108.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7TeI12
Y
7.00 · 35.0%
Te
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-1.2385
eV/atom
Corrected total energy
-91.7551
eV
Raw total energy
-91.7551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Y3Te2 YI3 YI2

Computed at

2023-07-16 13:27:38.691705

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: agm005805280).

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 agm005805280
data_agm005805280
_cell_length_a     9.77851
_cell_length_b     9.77851
_cell_length_c     9.77851
_cell_angle_alpha  108.03149
_cell_angle_beta   108.03146
_cell_angle_gamma  108.03148
_cell_volume       755.70928
_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 0.95723 0.67515 0.88586 1.00000
  Y2 Y 0.32485 0.11414 0.04277 1.00000
  Y3 Y 0.11414 0.04277 0.32485 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Y5 Y 0.88586 0.95723 0.67515 1.00000
  Y6 Y 0.67515 0.88586 0.95723 1.00000
  Y7 Y 0.04277 0.32485 0.11414 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92333 0.31242 0.77535 1.00000
  I2 I 0.68758 0.22465 0.07667 1.00000
  I3 I 0.47313 0.15602 0.39288 1.00000
  I4 I 0.84398 0.60712 0.52687 1.00000
  I5 I 0.22465 0.07667 0.68758 1.00000
  I6 I 0.60712 0.52687 0.84398 1.00000
  I7 I 0.39288 0.47313 0.15602 1.00000
  I8 I 0.77535 0.92333 0.31242 1.00000
  I9 I 0.15602 0.39288 0.47313 1.00000
  I10 I 0.52687 0.84398 0.60712 1.00000
  I11 I 0.31242 0.77535 0.92333 1.00000
  I12 I 0.07667 0.68758 0.22465 1.00000
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