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Li3Pa(SnTe3)2

Alexandria ALEX

Alex-ID: agm004635360 · Space group: C2/m (#12)

Basic Information

Formula
Li3Pa(SnTe3)2
Alex-ID
agm004635360
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.14
ų
Cell a
7.7422
Å
Cell b
7.7422
Å
Cell c
7.3365
Å
α angle
100.12
°
β angle
100.12
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pa(SnTe3)2
Li
3.00 · 25.0%
Pa
1.00 · 8.3%
Sn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.7120
eV/atom
Corrected total energy
-50.6394
eV
Raw total energy
-50.6394
eV

Electronic Structure

Indirect band gap
0.5559
eV
Direct band gap
0.6090
eV
DOS at Fermi level
-0.6253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LiPaTe3 Li2Te SnTe

Computed at

2022-06-27 19:28:32.068563

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: agm004635360).

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 agm004635360
data_agm004635360
_cell_length_a     7.74223
_cell_length_b     7.74223
_cell_length_c     7.33649
_cell_angle_alpha  100.11557
_cell_angle_beta   100.11557
_cell_angle_gamma  120.10117
_cell_volume       356.13706
_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
  Li1 Li 0.16970 0.83030 0.50000 1.00000
  Li2 Li 0.83030 0.16970 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33349 0.66651 0.00000 1.00000
  Sn2 Sn 0.66651 0.33349 0.00000 1.00000
  Te1 Te 0.91426 0.59563 0.74242 1.00000
  Te2 Te 0.76546 0.76546 0.25314 1.00000
  Te3 Te 0.08574 0.40437 0.25758 1.00000
  Te4 Te 0.59563 0.91426 0.74242 1.00000
  Te5 Te 0.23454 0.23454 0.74686 1.00000
  Te6 Te 0.40437 0.08574 0.25758 1.00000
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