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RbSrPS4

Alexandria ALEX

Alex-ID: agm019569924 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
RbSrPS4
Alex-ID
agm019569924
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
801.60
ų
Cell a
6.7612
Å
Cell b
6.7291
Å
Cell c
17.6189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSrPS4
Rb
4.00 · 14.3%
Sr
4.00 · 14.3%
P
4.00 · 14.3%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.5588
eV/atom
Corrected total energy
-141.9528
eV
Raw total energy
-131.3374
eV

Electronic Structure

Indirect band gap
2.7464
eV
Direct band gap
2.7464
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_23_spg19

Decomposition

RbSrPS4

Computed at

2024-09-25 03:01:21.744235

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: agm019569924).

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 agm019569924
data_agm019569924
_cell_length_a     6.76115
_cell_length_b     6.72909
_cell_length_c     17.61895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       801.59844
_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 0.75000 0.02900 0.21395 1.00000
  Rb2 Rb 0.75000 0.47100 0.71395 1.00000
  Rb3 Rb 0.25000 0.97100 0.78605 1.00000
  Rb4 Rb 0.25000 0.52900 0.28605 1.00000
  Sr1 Sr 0.25000 0.71538 0.02285 1.00000
  Sr2 Sr 0.75000 0.28462 0.97715 1.00000
  Sr3 Sr 0.75000 0.21538 0.47715 1.00000
  Sr4 Sr 0.25000 0.78462 0.52285 1.00000
  P1 P 0.25000 0.22490 0.09293 1.00000
  P2 P 0.75000 0.72490 0.40707 1.00000
  P3 P 0.25000 0.27510 0.59293 1.00000
  P4 P 0.75000 0.77510 0.90707 1.00000
  S1 S 0.25000 0.97938 0.16145 1.00000
  S2 S 0.25000 0.52062 0.66145 1.00000
  S3 S 0.49328 0.39998 0.11442 1.00000
  S4 S 0.99328 0.60002 0.88558 1.00000
  S5 S 0.49328 0.10002 0.61442 1.00000
  S6 S 0.25000 0.15275 0.97927 1.00000
  S7 S 0.75000 0.65275 0.52073 1.00000
  S8 S 0.50672 0.60002 0.88558 1.00000
  S9 S 0.75000 0.84725 0.02073 1.00000
  S10 S 0.00672 0.39998 0.11442 1.00000
  S11 S 0.50672 0.89998 0.38558 1.00000
  S12 S 0.00672 0.10002 0.61442 1.00000
  S13 S 0.25000 0.34725 0.47927 1.00000
  S14 S 0.75000 0.02062 0.83855 1.00000
  S15 S 0.99328 0.89998 0.38558 1.00000
  S16 S 0.75000 0.47938 0.33855 1.00000
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