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SrSn(Te2Pb)2

Alexandria ALEX

Alex-ID: agm040896063 · Space group: Imma (#74)

Basic Information

Formula
SrSn(Te2Pb)2
Alex-ID
agm040896063
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
567.64
ų
Cell a
9.2945
Å
Cell b
9.2945
Å
Cell c
9.2945
Å
α angle
119.98
°
β angle
120.05
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSn(Te2Pb)2
Sr
2.00 · 12.5%
Sn
2.00 · 12.5%
Te
8.00 · 50.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.6924
eV/atom
Corrected total energy
-62.4301
eV
Raw total energy
-62.4301
eV

Electronic Structure

Indirect band gap
0.6770
eV
Direct band gap
0.6770
eV
DOS at Fermi level
-0.0307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

SnTe SrTe TePb

Computed at

2024-10-28 17:01:59

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: agm040896063).

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 agm040896063
data_agm040896063
_cell_length_a     9.29450
_cell_length_b     9.29450
_cell_length_c     9.29450
_cell_angle_alpha  119.97640
_cell_angle_beta   120.05192
_cell_angle_gamma  89.97549
_cell_volume       567.63555
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.25278 0.24958 0.49680 1.00000
  Te2 Te 0.25278 0.75599 0.00320 1.00000
  Te3 Te 0.74722 0.24402 0.99680 1.00000
  Te4 Te 0.74722 0.75042 0.50320 1.00000
  Te5 Te 0.74646 0.75185 0.99461 1.00000
  Te6 Te 0.25724 0.75185 0.50539 1.00000
  Te7 Te 0.74276 0.24815 0.49461 1.00000
  Te8 Te 0.25354 0.24815 0.00539 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.00000 0.50000 1.00000
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