Navigation

HEAS Data Platform · Materials Science Database

SbTe3Pt2

Alexandria ALEX

Alex-ID: agm005839701 · Space group: P-3m1 (#164)

Basic Information

Formula
SbTe3Pt2
Alex-ID
agm005839701
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
303.31
ų
Cell a
5.2228
Å
Cell b
8.1889
Å
Cell c
8.1888
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbTe3Pt2
Sb
2.00 · 16.7%
Te
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.3752
eV/atom
Corrected total energy
-55.9490
eV
Raw total energy
-55.9490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
5.9136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_164_spg164

Decomposition

Sb2Pt Te2Pt

Computed at

2023-08-24 17:42:36.238759

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: agm005839701).

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 agm005839701
data_agm005839701
_cell_length_a     5.22277
_cell_length_b     8.18893
_cell_length_c     8.18880
_cell_angle_alpha  119.99948
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00160
_cell_volume       303.30663
_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 0.27103 0.33333 0.66667 1.00000
  Sb2 Sb 0.72897 0.66667 0.33333 1.00000
  Te1 Te 0.74499 0.17038 0.82962 1.00000
  Te2 Te 0.74499 0.65923 0.82962 1.00000
  Te3 Te 0.74499 0.17038 0.34076 1.00000
  Te4 Te 0.25501 0.82962 0.65924 1.00000
  Te5 Te 0.25501 0.82962 0.17038 1.00000
  Te6 Te 0.25501 0.34077 0.17038 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.00000 0.50000 0.50000 1.00000
Get direct link