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RbNdBeS3

Alexandria ALEX

Alex-ID: agm005035017 · Space group: P2_1/m (#11)

Basic Information

Formula
RbNdBeS3
Alex-ID
agm005035017
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
331.59
ų
Cell a
3.9994
Å
Cell b
9.3657
Å
Cell c
9.3034
Å
α angle
107.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNdBeS3
Rb
2.00 · 16.7%
Nd
2.00 · 16.7%
Be
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-1.8406
eV/atom
Corrected total energy
-65.7843
eV
Raw total energy
-61.8035
eV

Electronic Structure

Indirect band gap
2.3319
eV
Direct band gap
2.3450
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

RbNdS2 BeS

Computed at

2022-07-05 12:07:45.490336

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: agm005035017).

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 agm005035017
data_agm005035017
_cell_length_a     3.99941
_cell_length_b     9.36570
_cell_length_c     9.30339
_cell_angle_alpha  107.90976
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.59326
_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 0.25000 0.19372 0.22959 1.00000
  Rb2 Rb 0.75000 0.80628 0.77041 1.00000
  Nd1 Nd 0.25000 0.66454 0.15671 1.00000
  Nd2 Nd 0.75000 0.33546 0.84329 1.00000
  Be1 Be 0.25000 0.07220 0.60380 1.00000
  Be2 Be 0.75000 0.92780 0.39620 1.00000
  S1 S 0.75000 0.88118 0.16533 1.00000
  S2 S 0.25000 0.11882 0.83467 1.00000
  S3 S 0.25000 0.84549 0.47366 1.00000
  S4 S 0.75000 0.15451 0.52634 1.00000
  S5 S 0.75000 0.45443 0.15960 1.00000
  S6 S 0.25000 0.54557 0.84040 1.00000
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