Navigation

HEAS Data Platform · Materials Science Database

Na4BeSn3S8

Alexandria ALEX

Alex-ID: agm004719682 · Space group: R-3m (#166)

Basic Information

Formula
Na4BeSn3S8
Alex-ID
agm004719682
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
333.57
ų
Cell a
7.5447
Å
Cell b
8.0436
Å
Cell c
7.5557
Å
α angle
118.07
°
β angle
119.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4BeSn3S8
Na
4.00 · 25.0%
Be
1.00 · 6.3%
Sn
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-1.0317
eV/atom
Corrected total energy
-70.5380
eV
Raw total energy
-65.2303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
3.1347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Na2SnS3 BeS SnS

Computed at

2022-07-03 18:45:51.915406

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: agm004719682).

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 agm004719682
data_agm004719682
_cell_length_a     7.54470
_cell_length_b     8.04357
_cell_length_c     7.55569
_cell_angle_alpha  118.07485
_cell_angle_beta   119.95190
_cell_angle_gamma  90.00000
_cell_volume       333.57282
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sn3 Sn 0.00000 0.50000 0.50000 1.00000
  S1 S 0.22214 0.70764 0.98503 1.00000
  S2 S 0.22605 0.71068 0.45210 1.00000
  S3 S 0.25624 0.26954 0.51249 1.00000
  S4 S 0.76289 0.70764 0.98503 1.00000
  S5 S 0.23711 0.29236 0.01497 1.00000
  S6 S 0.74376 0.73046 0.48751 1.00000
  S7 S 0.77395 0.28932 0.54790 1.00000
  S8 S 0.77786 0.29236 0.01497 1.00000
Get direct link