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Y6Te5Ir

Alexandria ALEX

Alex-ID: agm044457397 · Space group: C2/m (#12)

Basic Information

Formula
Y6Te5Ir
Alex-ID
agm044457397
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.54
ų
Cell a
9.7653
Å
Cell b
9.7653
Å
Cell c
8.8947
Å
α angle
77.36
°
β angle
102.64
°
γ angle
154.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Te5Ir
Y
6.00 · 50.0%
Te
5.00 · 41.7%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-1.2718
eV/atom
Corrected total energy
-78.6089
eV
Raw total energy
-78.6088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Y6Te5Ir

Computed at

2025-02-22 11:21:20

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: agm044457397).

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 agm044457397
data_agm044457397
_cell_length_a     9.76532
_cell_length_b     9.76532
_cell_length_c     8.89472
_cell_angle_alpha  77.36206
_cell_angle_beta   102.63794
_cell_angle_gamma  154.90858
_cell_volume       350.54484
_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 0.35272 0.64728 0.42719 1.00000
  Y2 Y 0.66391 0.33609 0.08235 1.00000
  Y3 Y 0.64728 0.35272 0.57281 1.00000
  Y4 Y 0.99773 0.00227 0.70554 1.00000
  Y5 Y 0.00227 0.99773 0.29446 1.00000
  Y6 Y 0.33609 0.66391 0.91765 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.82310 0.17690 0.66459 1.00000
  Te3 Te 0.17690 0.82310 0.33541 1.00000
  Te4 Te 0.83149 0.16851 0.16291 1.00000
  Te5 Te 0.16851 0.83149 0.83709 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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