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NaLiSn4

Alexandria ALEX

Alex-ID: agm005781069 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NaLiSn4
Alex-ID
agm005781069
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
316.45
ų
Cell a
5.8613
Å
Cell b
6.3681
Å
Cell c
8.9705
Å
α angle
90.00
°
β angle
109.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiSn4
Na
2.00 · 16.7%
Li
2.00 · 16.7%
Sn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.1288
eV/atom
Corrected total energy
-40.0339
eV
Raw total energy
-40.0339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
4.9832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1127_spg36

Decomposition

Na3Sn8 LiSn Sn

Computed at

2023-07-29 02:48:20.938639

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: agm005781069).

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 agm005781069
data_agm005781069
_cell_length_a     5.86129
_cell_length_b     6.36808
_cell_length_c     8.97049
_cell_angle_alpha  90.00000
_cell_angle_beta   109.06849
_cell_angle_gamma  90.00000
_cell_volume       316.45237
_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
  Na1 Na 0.65968 0.71097 0.31937 1.00000
  Na2 Na 0.34032 0.21097 0.68063 1.00000
  Li1 Li 0.84846 0.94311 0.69693 1.00000
  Li2 Li 0.15154 0.44311 0.30307 1.00000
  Sn1 Sn 0.98315 0.25134 0.96630 1.00000
  Sn2 Sn 0.01685 0.75134 0.03370 1.00000
  Sn3 Sn 0.47277 0.84909 0.94555 1.00000
  Sn4 Sn 0.52723 0.34909 0.05445 1.00000
  Sn5 Sn 0.82848 0.49219 0.65696 1.00000
  Sn6 Sn 0.17152 0.99219 0.34304 1.00000
  Sn7 Sn 0.69282 0.18671 0.38565 1.00000
  Sn8 Sn 0.30718 0.68671 0.61435 1.00000
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