Navigation

HEAS Data Platform · Materials Science Database

SnTePbBr2

Alexandria ALEX

Alex-ID: agm005014670 · Space group: Cmcm (#63)

Basic Information

Formula
SnTePbBr2
Alex-ID
agm005014670
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
349.94
ų
Cell a
4.3417
Å
Cell b
7.1746
Å
Cell c
11.7864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnTePbBr2
Sn
2.00 · 20.0%
Te
2.00 · 20.0%
Pb
2.00 · 20.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-0.5640
eV/atom
Corrected total energy
-34.0375
eV
Raw total energy
-34.0375
eV

Electronic Structure

Indirect band gap
0.5922
eV
Direct band gap
1.1779
eV
DOS at Fermi level
-0.0642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

SnTe PbBr2

Computed at

2022-07-03 23:17:50.521257

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: agm005014670).

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 agm005014670
data_agm005014670
_cell_length_a     4.34169
_cell_length_b     7.17461
_cell_length_c     11.78638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.61222
_cell_volume       349.93502
_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 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91358 0.82716 0.75000 1.00000
  Te2 Te 0.08642 0.17284 0.25000 1.00000
  Pb1 Pb 0.25768 0.51537 0.75000 1.00000
  Pb2 Pb 0.74232 0.48463 0.25000 1.00000
  Br1 Br 0.64264 0.28529 0.56595 1.00000
  Br2 Br 0.35736 0.71471 0.43405 1.00000
  Br3 Br 0.35736 0.71471 0.06595 1.00000
  Br4 Br 0.64264 0.28529 0.93405 1.00000
Get direct link