Navigation

HEAS Data Platform · Materials Science Database

Sb8TePt4

Alexandria ALEX

Alex-ID: agm097308020 · Space group: P1 (#1)

Basic Information

Formula
Sb8TePt4
Alex-ID
agm097308020
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
331.87
ų
Cell a
4.1186
Å
Cell b
9.3283
Å
Cell c
9.9233
Å
α angle
60.71
°
β angle
93.56
°
γ angle
91.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb8TePt4
Sb
8.00 · 61.5%
Te
1.00 · 7.7%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
-0.2697
eV/atom
Corrected total energy
-63.9786
eV
Raw total energy
-63.9786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0957
eV
DOS at Fermi level
5.7762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Sb2Pt Sb2Te3 Te2Pt

Computed at

2025-06-18 08:45:57

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: agm097308020).

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 agm097308020
data_agm097308020
_cell_length_a     4.11858
_cell_length_b     9.32833
_cell_length_c     9.92327
_cell_angle_alpha  60.71223
_cell_angle_beta   93.56199
_cell_angle_gamma  91.57599
_cell_volume       331.86949
_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
  Sb1 Sb 0.44378 0.31461 0.04325 1.00000
  Sb2 Sb 0.74870 0.71805 0.31831 1.00000
  Sb3 Sb 0.36328 0.67900 0.66396 1.00000
  Sb4 Sb 0.76776 0.01894 0.70126 1.00000
  Sb5 Sb 0.73198 0.01855 0.34705 1.00000
  Sb6 Sb 0.25651 0.34472 0.34988 1.00000
  Sb7 Sb 0.78678 0.35626 0.67043 1.00000
  Sb8 Sb 0.12675 0.64089 0.02693 1.00000
  Te1 Te 0.19223 0.03633 0.99690 1.00000
  Pt1 Pt 0.65838 0.83302 0.00973 1.00000
  Pt2 Pt 0.90313 0.50040 0.85636 1.00000
  Pt3 Pt 0.26839 0.53135 0.48625 1.00000
  Pt4 Pt 0.25233 0.00787 0.52970 1.00000
Get direct link