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SnTeAu

Alexandria ALEX

Alex-ID: agm005605367 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
SnTeAu
Alex-ID
agm005605367
Elements
3
Sites
6
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
167.82
ų
Cell a
4.3873
Å
Cell b
5.5756
Å
Cell c
6.8604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnTeAu
Sn
2.00 · 33.3%
Te
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.1759
eV/atom
Corrected total energy
-21.8993
eV
Raw total energy
-21.8993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_39_spg31

Decomposition

SnTeAu

Computed at

2023-06-18 11:27:38.930514

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: agm005605367).

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 agm005605367
data_agm005605367
_cell_length_a     4.38734
_cell_length_b     5.57563
_cell_length_c     6.86040
_cell_angle_alpha  89.99935
_cell_angle_beta   90.00010
_cell_angle_gamma  89.99973
_cell_volume       167.82018
_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 0.24998 0.53388 0.12956 1.00000
  Sn2 Sn 0.75002 0.46611 0.62955 1.00000
  Te1 Te 0.24999 0.95968 0.87271 1.00000
  Te2 Te 0.75001 0.04032 0.37270 1.00000
  Au1 Au 0.74999 0.26281 0.99963 1.00000
  Au2 Au 0.25001 0.73720 0.49965 1.00000
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