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Te6Ir2Pt

Alexandria ALEX

Alex-ID: agm017019560 · Space group: C2/m (#12)

Basic Information

Formula
Te6Ir2Pt
Alex-ID
agm017019560
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.50
ų
Cell a
6.2942
Å
Cell b
6.2942
Å
Cell c
12.3023
Å
α angle
60.50
°
β angle
119.50
°
γ angle
141.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te6Ir2Pt
Te
6.00 · 66.7%
Ir
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.2834
eV/atom
Corrected total energy
-45.2104
eV
Raw total energy
-45.2104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
3.6233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4055_spg12

Decomposition

Te4IrPt Te2Ir

Computed at

2024-11-26 20:32:55.653064

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: agm017019560).

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 agm017019560
data_agm017019560
_cell_length_a     6.29416
_cell_length_b     6.29416
_cell_length_c     12.30228
_cell_angle_alpha  60.50385
_cell_angle_beta   119.49615
_cell_angle_gamma  141.93902
_cell_volume       256.49509
_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
  Te1 Te 0.99695 0.00305 0.77887 1.00000
  Te2 Te 0.33542 0.66458 0.45194 1.00000
  Te3 Te 0.66458 0.33542 0.54806 1.00000
  Te4 Te 0.32828 0.67172 0.88236 1.00000
  Te5 Te 0.67172 0.32828 0.11764 1.00000
  Te6 Te 0.00305 0.99695 0.22113 1.00000
  Ir1 Ir 0.33091 0.66909 0.66684 1.00000
  Ir2 Ir 0.66909 0.33091 0.33316 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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