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In(Te2Pd)2

Alexandria ALEX

Alex-ID: agm096350784 · Space group: P2/m (#10)

Basic Information

Formula
In(Te2Pd)2
Alex-ID
agm096350784
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
188.29
ų
Cell a
4.1337
Å
Cell b
5.5177
Å
Cell c
8.3194
Å
α angle
97.11
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(Te2Pd)2
In
1.00 · 14.3%
Te
4.00 · 57.1%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.2888
eV/atom
Corrected total energy
-27.7438
eV
Raw total energy
-27.7438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

InTe3Pd2 In7Te10 Te2Pd

Computed at

2025-04-11 11:21:10

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: agm096350784).

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 agm096350784
data_agm096350784
_cell_length_a     4.13370
_cell_length_b     5.51770
_cell_length_c     8.31937
_cell_angle_alpha  97.10734
_cell_angle_beta   89.98958
_cell_angle_gamma  89.99567
_cell_volume       188.29437
_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 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50010 0.83771 0.80464 1.00000
  Te2 Te 0.00011 0.69266 0.39773 1.00000
  Te3 Te 0.99989 0.30734 0.60227 1.00000
  Te4 Te 0.49990 0.16229 0.19536 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
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