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Sn(TeAu3)4

Alexandria ALEX

Alex-ID: agm099409702 · Space group: P1 (#1)

Basic Information

Formula
Sn(TeAu3)4
Alex-ID
agm099409702
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
398.59
ų
Cell a
5.8792
Å
Cell b
8.8053
Å
Cell c
7.9455
Å
α angle
84.20
°
β angle
90.50
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(TeAu3)4
Sn
1.00 · 5.9%
Te
4.00 · 23.5%
Au
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
0.0490
eV/atom
Corrected total energy
-55.0651
eV
Raw total energy
-55.0651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1128
eV
DOS at Fermi level
4.4205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_923_spg1

Decomposition

SnTeAu TeAu Au

Computed at

2025-04-22 13:27:43

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: agm099409702).

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 agm099409702
data_agm099409702
_cell_length_a     5.87916
_cell_length_b     8.80534
_cell_length_c     7.94549
_cell_angle_alpha  84.20412
_cell_angle_beta   90.50197
_cell_angle_gamma  103.06301
_cell_volume       398.58764
_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
  Sn1 Sn 0.46347 0.58250 0.80867 1.00000
  Te1 Te 0.78636 0.00199 0.88672 1.00000
  Te2 Te 0.11112 0.04192 0.41941 1.00000
  Te3 Te 0.00228 0.63856 0.00917 1.00000
  Te4 Te 0.93488 0.47197 0.55918 1.00000
  Au1 Au 0.42644 0.98280 0.66959 1.00000
  Au2 Au 0.66443 0.02831 0.23327 1.00000
  Au3 Au 0.58139 0.28488 0.80120 1.00000
  Au4 Au 0.28573 0.49018 0.32486 1.00000
  Au5 Au 0.60627 0.71581 0.12371 1.00000
  Au6 Au 0.55189 0.74758 0.48498 1.00000
  Au7 Au 0.35973 0.25777 0.11312 1.00000
  Au8 Au 0.56537 0.26884 0.43358 1.00000
  Au9 Au 0.96114 0.78543 0.67700 1.00000
  Au10 Au 0.21663 0.81806 0.24844 1.00000
  Au11 Au 0.10580 0.29997 0.82062 1.00000
  Au12 Au 0.87706 0.33343 0.13649 1.00000
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