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Te6Ir2Pd

Alexandria ALEX

Alex-ID: agm003486239 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Te6Ir2Pd
Alex-ID
agm003486239
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
481.83
ų
Cell a
6.1703
Å
Cell b
6.1703
Å
Cell c
12.6556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te6Ir2Pd
Te
12.00 · 66.7%
Ir
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2782
eV/atom
Formation energy
-0.0298
eV/atom
Corrected total energy
-84.0657
eV
Raw total energy
-84.0657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
24.7434
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

Te6IrPd2 Te2Ir

Computed at

2022-04-25 13:51:30.449638

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: agm003486239).

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 agm003486239
data_agm003486239
_cell_length_a     6.17032
_cell_length_b     6.17032
_cell_length_c     12.65556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       481.83329
_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 0.69381 0.69381 0.16980 1.00000
  Te2 Te 0.69381 0.69381 0.83020 1.00000
  Te3 Te 0.69205 0.69205 0.50000 1.00000
  Te4 Te 0.80795 0.19205 0.00000 1.00000
  Te5 Te 0.80619 0.19381 0.33020 1.00000
  Te6 Te 0.80619 0.19381 0.66980 1.00000
  Te7 Te 0.19381 0.80619 0.33020 1.00000
  Te8 Te 0.19381 0.80619 0.66980 1.00000
  Te9 Te 0.19205 0.80795 0.00000 1.00000
  Te10 Te 0.30795 0.30795 0.50000 1.00000
  Te11 Te 0.30619 0.30619 0.16980 1.00000
  Te12 Te 0.30619 0.30619 0.83020 1.00000
  Ir1 Ir 0.50000 0.50000 0.33551 1.00000
  Ir2 Ir 0.50000 0.50000 0.66449 1.00000
  Ir3 Ir 0.00000 0.00000 0.16449 1.00000
  Ir4 Ir 0.00000 0.00000 0.83551 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
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