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In8TePt4

Alexandria ALEX

Alex-ID: agm097654838 · Space group: P1 (#1)

Basic Information

Formula
In8TePt4
Alex-ID
agm097654838
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
298.28
ų
Cell a
4.3020
Å
Cell b
8.6766
Å
Cell c
9.4524
Å
α angle
121.17
°
β angle
97.28
°
γ angle
90.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8TePt4
In
8.00 · 61.5%
Te
1.00 · 7.7%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-0.2760
eV/atom
Corrected total energy
-53.2389
eV
Raw total energy
-53.2389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
4.2550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1160_spg6

Decomposition

In2Pt InTe3Pt2 InTe

Computed at

2025-06-16 04:09:49

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: agm097654838).

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 agm097654838
data_agm097654838
_cell_length_a     4.30204
_cell_length_b     8.67663
_cell_length_c     9.45244
_cell_angle_alpha  121.16567
_cell_angle_beta   97.27754
_cell_angle_gamma  90.59099
_cell_volume       298.27988
_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 0.62438 0.59860 0.82628 1.00000
  In2 In 0.92397 0.24218 0.80569 1.00000
  In3 In 0.87540 0.63761 0.42936 1.00000
  In4 In 0.81882 0.22108 0.33098 1.00000
  In5 In 0.44343 0.89170 0.65786 1.00000
  In6 In 0.35910 0.20619 0.55108 1.00000
  In7 In 0.29480 0.78958 0.22121 1.00000
  In8 In 0.28069 0.37252 0.15462 1.00000
  Te1 Te 0.18352 0.91333 0.97680 1.00000
  Pt1 Pt 0.69920 0.12259 0.99870 1.00000
  Pt2 Pt 0.76736 0.54189 0.08975 1.00000
  Pt3 Pt 0.83821 0.97422 0.46157 1.00000
  Pt4 Pt 0.39110 0.48850 0.49610 1.00000
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