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Sn5Te4P

Alexandria ALEX

Alex-ID: agm006089700 · Space group: Imm2 (#44)

Basic Information

Formula
Sn5Te4P
Alex-ID
agm006089700
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
308.96
ų
Cell a
4.3505
Å
Cell b
4.5192
Å
Cell c
16.0375
Å
α angle
98.32
°
β angle
97.94
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn5Te4P
Sn
5.00 · 50.0%
Te
4.00 · 40.0%
P
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.1855
eV/atom
Corrected total energy
-39.8456
eV
Raw total energy
-39.8456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

SnTe P Sn4P3

Computed at

2023-10-17 22:51:58

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: agm006089700).

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 agm006089700
data_agm006089700
_cell_length_a     4.35050
_cell_length_b     4.51916
_cell_length_c     16.03750
_cell_angle_alpha  98.31835
_cell_angle_beta   97.93617
_cell_angle_gamma  89.74265
_cell_volume       308.96301
_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 0.08752 0.09351 0.17344 1.00000
  Sn2 Sn 0.50322 0.58843 0.99992 1.00000
  Sn3 Sn 0.91287 0.91823 0.82677 1.00000
  Sn4 Sn 0.29960 0.29388 0.59541 1.00000
  Sn5 Sn 0.70196 0.69618 0.40434 1.00000
  Te1 Te 0.39859 0.38417 0.80146 1.00000
  Te2 Te 0.80188 0.78889 0.60402 1.00000
  Te3 Te 0.19732 0.18405 0.39608 1.00000
  Te4 Te 0.59779 0.58291 0.19850 1.00000
  P1 P 0.99926 0.96973 0.00006 1.00000
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