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In2TePd8

Alexandria ALEX

Alex-ID: agm003529862 · Space group: Immm (#71)

Basic Information

Formula
In2TePd8
Alex-ID
agm003529862
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.84
ų
Cell a
4.6954
Å
Cell b
5.8406
Å
Cell c
7.9636
Å
α angle
111.42
°
β angle
107.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2TePd8
In
2.00 · 18.2%
Te
1.00 · 9.1%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.3705
eV/atom
Corrected total energy
-54.2993
eV
Raw total energy
-54.2993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
5.0677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

In2TePd8

Computed at

2022-03-17 02:58:50.239550

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: agm003529862).

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 agm003529862
data_agm003529862
_cell_length_a     4.69539
_cell_length_b     5.84060
_cell_length_c     7.96357
_cell_angle_alpha  111.42427
_cell_angle_beta   107.14580
_cell_angle_gamma  90.00000
_cell_volume       192.83745
_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
  In1 In 0.82080 0.32106 0.64159 1.00000
  In2 In 0.17920 0.67894 0.35841 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.35110 0.59176 0.70220 1.00000
  Pd2 Pd 0.64948 0.89079 0.29897 1.00000
  Pd3 Pd 0.82041 0.81986 0.64082 1.00000
  Pd4 Pd 0.99986 0.25105 0.99973 1.00000
  Pd5 Pd 0.17959 0.18014 0.35918 1.00000
  Pd6 Pd 0.35052 0.10921 0.70103 1.00000
  Pd7 Pd 0.64890 0.40824 0.29780 1.00000
  Pd8 Pd 0.00014 0.74895 0.00028 1.00000
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