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Li(Sn2As)4

Alexandria ALEX

Alex-ID: agm097911035 · Space group: P3m1 (#156)

Basic Information

Formula
Li(Sn2As)4
Alex-ID
agm097911035
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
332.61
ų
Cell a
5.4585
Å
Cell b
8.3893
Å
Cell c
8.3882
Å
α angle
59.98
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Sn2As)4
Li
1.00 · 7.7%
Sn
8.00 · 61.5%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.0287
eV/atom
Corrected total energy
-52.9072
eV
Raw total energy
-52.9071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_190_spg12

Decomposition

LiSnAs Sn4As3 Sn

Computed at

2025-06-16 14:17:02

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: agm097911035).

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 agm097911035
data_agm097911035
_cell_length_a     5.45852
_cell_length_b     8.38933
_cell_length_c     8.38817
_cell_angle_alpha  59.98413
_cell_angle_beta   90.00701
_cell_angle_gamma  90.00189
_cell_volume       332.60636
_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 0.55176 0.00010 0.00043 1.00000
  Sn1 Sn 0.68714 0.18299 0.18291 1.00000
  Sn2 Sn 0.68706 0.63449 0.18241 1.00000
  Sn3 Sn 0.69382 0.66658 0.66652 1.00000
  Sn4 Sn 0.68726 0.18256 0.63479 1.00000
  Sn5 Sn 0.29421 0.82935 0.34136 1.00000
  Sn6 Sn 0.29781 0.33325 0.33347 1.00000
  Sn7 Sn 0.29427 0.34128 0.82912 1.00000
  Sn8 Sn 0.29469 0.82944 0.82947 1.00000
  As1 As 0.02980 0.99998 0.99982 1.00000
  As2 As 0.99424 0.50234 0.99516 1.00000
  As3 As 0.99392 0.50248 0.50219 1.00000
  As4 As 0.99403 0.99517 0.50237 1.00000
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