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Te6IrPd

Alexandria ALEX

Alex-ID: agm005802283 · Space group: C2/m (#12)

Basic Information

Formula
Te6IrPd
Alex-ID
agm005802283
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.99
ų
Cell a
8.5688
Å
Cell b
8.5688
Å
Cell c
8.3551
Å
α angle
108.06
°
β angle
109.86
°
γ angle
111.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te6IrPd
Te
12.00 · 75.0%
Ir
2.00 · 12.5%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-0.0913
eV/atom
Corrected total energy
-67.2683
eV
Raw total energy
-67.2683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0830
eV
DOS at Fermi level
7.8160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Te6IrPd2 Te8Ir3 Te

Computed at

2023-07-25 01:31:41.719736

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: agm005802283).

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 agm005802283
data_agm005802283
_cell_length_a     8.56882
_cell_length_b     8.56882
_cell_length_c     8.35513
_cell_angle_alpha  108.05912
_cell_angle_beta   109.86103
_cell_angle_gamma  111.49778
_cell_volume       465.99341
_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 0.14137 0.67921 0.82058 1.00000
  Te2 Te 0.85863 0.32079 0.17942 1.00000
  Te3 Te 0.84431 0.66641 0.51072 1.00000
  Te4 Te 0.15569 0.33359 0.48928 1.00000
  Te5 Te 0.82183 0.13474 0.66146 1.00000
  Te6 Te 0.17817 0.86526 0.33854 1.00000
  Te7 Te 0.52672 0.83963 0.66146 1.00000
  Te8 Te 0.47328 0.16037 0.33854 1.00000
  Te9 Te 0.67476 0.82023 0.14962 1.00000
  Te10 Te 0.32524 0.17977 0.85038 1.00000
  Te11 Te 0.67061 0.52514 0.85038 1.00000
  Te12 Te 0.32939 0.47486 0.14962 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
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