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Rb2BeS4

Alexandria ALEX

Alex-ID: agm096301855 · Space group: P1 (#1)

Basic Information

Formula
Rb2BeS4
Alex-ID
agm096301855
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.25
ų
Cell a
5.5580
Å
Cell b
4.8398
Å
Cell c
8.2075
Å
α angle
93.59
°
β angle
101.13
°
γ angle
81.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BeS4
Rb
2.00 · 28.6%
Be
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
-1.0946
eV/atom
Corrected total energy
-29.8331
eV
Raw total energy
-27.1793
eV

Electronic Structure

Indirect band gap
1.5987
eV
Direct band gap
1.6687
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_134_spg38

Decomposition

Rb2S3 BeS

Computed at

2025-04-10 14:38:44

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: agm096301855).

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 agm096301855
data_agm096301855
_cell_length_a     5.55803
_cell_length_b     4.83978
_cell_length_c     8.20750
_cell_angle_alpha  93.58591
_cell_angle_beta   101.13364
_cell_angle_gamma  81.75898
_cell_volume       214.24867
_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
  Rb1 Rb 0.21305 0.97575 0.83046 1.00000
  Rb2 Rb 0.59005 0.03875 0.41455 1.00000
  Be1 Be 0.92696 0.48580 0.10674 1.00000
  S1 S 0.27804 0.54811 0.16885 1.00000
  S2 S 0.78160 0.53327 0.70776 1.00000
  S3 S 0.04699 0.49985 0.35060 1.00000
  S4 S 0.66329 0.41847 0.92104 1.00000
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