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Tm6Te5Ir

Alexandria ALEX

Alex-ID: agm014079802 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Te5Ir
Alex-ID
agm014079802
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.80
ų
Cell a
7.5260
Å
Cell b
7.5260
Å
Cell c
7.4857
Å
α angle
80.27
°
β angle
80.27
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Te5Ir
Tm
6.00 · 50.0%
Te
5.00 · 41.7%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2400
eV/atom
Corrected total energy
-66.2781
eV
Raw total energy
-66.2781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Tm6Te5Ir

Computed at

2024-11-09 05:10:23.978721

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: agm014079802).

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 agm014079802
data_agm014079802
_cell_length_a     7.52598
_cell_length_b     7.52598
_cell_length_c     7.48571
_cell_angle_alpha  80.27195
_cell_angle_beta   80.27195
_cell_angle_gamma  119.94844
_cell_volume       345.79975
_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
  Tm1 Tm 0.07089 0.36281 0.78049 1.00000
  Tm2 Tm 0.63719 0.92911 0.21951 1.00000
  Tm3 Tm 0.21181 0.21181 0.22887 1.00000
  Tm4 Tm 0.78819 0.78819 0.77113 1.00000
  Tm5 Tm 0.36281 0.07089 0.78049 1.00000
  Tm6 Tm 0.92911 0.63719 0.21951 1.00000
  Te1 Te 0.18085 0.81915 0.50000 1.00000
  Te2 Te 0.33644 0.66356 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.66356 0.33644 0.00000 1.00000
  Te5 Te 0.81915 0.18085 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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