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Na2Be2S3

Alexandria ALEX

Alex-ID: agm071296098 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Na2Be2S3
Alex-ID
agm071296098
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
633.16
ų
Cell a
8.5869
Å
Cell b
8.5869
Å
Cell c
8.5869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Be2S3
Na
8.00 · 28.6%
Be
8.00 · 28.6%
S
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-1.1812
eV/atom
Corrected total energy
-122.9636
eV
Raw total energy
-115.0021
eV

Electronic Structure

Indirect band gap
1.9365
eV
Direct band gap
1.9365
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2_spg96

Decomposition

Na2BeS2 BeS

Computed at

2024-08-05 16:52:20.968738

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: agm071296098).

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 agm071296098
data_agm071296098
_cell_length_a     8.58691
_cell_length_b     8.58691
_cell_length_c     8.58691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       633.15642
_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 0.01612 0.01612 0.01612 1.00000
  Na2 Na 0.48388 0.98388 0.51612 1.00000
  Na3 Na 0.98388 0.51612 0.48388 1.00000
  Na4 Na 0.51612 0.48388 0.98388 1.00000
  Na5 Na 0.26612 0.76612 0.73388 1.00000
  Na6 Na 0.23388 0.23388 0.23388 1.00000
  Na7 Na 0.76612 0.73388 0.26612 1.00000
  Na8 Na 0.73388 0.26612 0.76612 1.00000
  Be1 Be 0.76092 0.76092 0.76092 1.00000
  Be2 Be 0.73908 0.23908 0.26092 1.00000
  Be3 Be 0.23908 0.26092 0.73908 1.00000
  Be4 Be 0.26092 0.73908 0.23908 1.00000
  Be5 Be 0.01092 0.51092 0.98908 1.00000
  Be6 Be 0.48908 0.48908 0.48908 1.00000
  Be7 Be 0.51092 0.98908 0.01092 1.00000
  Be8 Be 0.98908 0.01092 0.51092 1.00000
  S1 S 0.62500 0.18559 0.06441 1.00000
  S2 S 0.87500 0.81441 0.56441 1.00000
  S3 S 0.37500 0.68559 0.43559 1.00000
  S4 S 0.12500 0.31441 0.93559 1.00000
  S5 S 0.06441 0.62500 0.18559 1.00000
  S6 S 0.56441 0.87500 0.81441 1.00000
  S7 S 0.43559 0.37500 0.68559 1.00000
  S8 S 0.93559 0.12500 0.31441 1.00000
  S9 S 0.18559 0.06441 0.62500 1.00000
  S10 S 0.81441 0.56441 0.87500 1.00000
  S11 S 0.68559 0.43559 0.37500 1.00000
  S12 S 0.31441 0.93559 0.12500 1.00000
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