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Na3(BeS2)2

Alexandria ALEX

Alex-ID: agm005658616 · Space group: C2/m (#12)

Basic Information

Formula
Na3(BeS2)2
Alex-ID
agm005658616
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.32
ų
Cell a
3.3816
Å
Cell b
8.3576
Å
Cell c
7.9647
Å
α angle
122.67
°
β angle
102.31
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(BeS2)2
Na
3.00 · 33.3%
Be
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-1.2397
eV/atom
Corrected total energy
-39.0765
eV
Raw total energy
-36.4226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
1.3100
Total magnetisation
0.4520
μB

Additional Information

Prototype ID

A2B3C4_235_spg12

Decomposition

NaS2 Na2BeS2 BeS

Computed at

2023-06-30 19:21:44.919149

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: agm005658616).

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 agm005658616
data_agm005658616
_cell_length_a     3.38164
_cell_length_b     8.35763
_cell_length_c     7.96471
_cell_angle_alpha  122.67381
_cell_angle_beta   102.30567
_cell_angle_gamma  89.97368
_cell_volume       183.32258
_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 0.11607 0.57766 0.23236 1.00000
  Na2 Na 0.88393 0.42234 0.76764 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.67494 0.96164 0.35164 1.00000
  Be2 Be 0.32506 0.03836 0.64836 1.00000
  S1 S 0.51851 0.74726 0.03784 1.00000
  S2 S 0.22258 0.14376 0.44637 1.00000
  S3 S 0.48149 0.25274 0.96216 1.00000
  S4 S 0.77742 0.85624 0.55363 1.00000
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