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Sn(Te2Pd)2

Alexandria ALEX

Alex-ID: agm096428152 · Space group: P2/m (#10)

Basic Information

Formula
Sn(Te2Pd)2
Alex-ID
agm096428152
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
189.66
ų
Cell a
4.1427
Å
Cell b
5.6145
Å
Cell c
8.2179
Å
α angle
82.85
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(Te2Pd)2
Sn
1.00 · 14.3%
Te
4.00 · 57.1%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.2653
eV/atom
Corrected total energy
-28.8124
eV
Raw total energy
-28.8124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
3.7849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

SnTePd Te2Pd SnTe

Computed at

2025-04-11 11:25:37

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: agm096428152).

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 agm096428152
data_agm096428152
_cell_length_a     4.14268
_cell_length_b     5.61453
_cell_length_c     8.21786
_cell_angle_alpha  82.85356
_cell_angle_beta   90.00246
_cell_angle_gamma  90.00518
_cell_volume       189.65577
_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 0.00007 0.50062 0.99916 1.00000
  Te1 Te 0.50004 0.16251 0.80483 1.00000
  Te2 Te 0.99996 0.30676 0.39717 1.00000
  Te3 Te 0.99995 0.69266 0.60259 1.00000
  Te4 Te 0.50001 0.83723 0.19562 1.00000
  Pd1 Pd 0.00002 0.00034 0.00040 1.00000
  Pd2 Pd 0.49995 0.99988 0.50023 1.00000
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