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Be3ZnS4

Alexandria ALEX

Alex-ID: agm005265701 · Space group: R3m (#160)

Basic Information

Formula
Be3ZnS4
Alex-ID
agm005265701
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
126.89
ų
Cell a
3.5456
Å
Cell b
3.5456
Å
Cell c
11.8330
Å
α angle
90.00
°
β angle
81.38
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3ZnS4
Be
3.00 · 37.5%
Zn
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-1.2889
eV/atom
Corrected total energy
-39.2775
eV
Raw total energy
-36.6237
eV

Electronic Structure

Indirect band gap
2.5906
eV
Direct band gap
3.6698
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_561_spg166

Decomposition

ZnS BeS

Computed at

2024-10-03 22:39:40

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: agm005265701).

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 agm005265701
data_agm005265701
_cell_length_a     3.54563
_cell_length_b     3.54563
_cell_length_c     11.83299
_cell_angle_alpha  90.00000
_cell_angle_beta   81.38352
_cell_angle_gamma  120.00000
_cell_volume       126.88625
_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
  Be1 Be 0.49242 0.24621 0.26137 1.00000
  Be2 Be 0.99966 0.49983 0.50050 1.00000
  Be3 Be 0.50722 0.75361 0.73917 1.00000
  Zn1 Zn 0.99770 0.99885 0.00345 1.00000
  S1 S 0.86432 0.93216 0.20352 1.00000
  S2 S 0.37193 0.18596 0.44211 1.00000
  S3 S 0.87921 0.43961 0.68118 1.00000
  S4 S 0.38754 0.69377 0.91869 1.00000
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