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RbAlP2S7

Alexandria ALEX

Alex-ID: agm002197344 · Space group: C2 (#5)

Basic Information

Formula
RbAlP2S7
Alex-ID
agm002197344
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
286.01
ų
Cell a
6.8279
Å
Cell b
6.5189
Å
Cell c
6.5189
Å
α angle
97.05
°
β angle
94.41
°
γ angle
94.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlP2S7
P
2.00 · 18.2%
S
7.00 · 63.6%
Al
1.00 · 9.1%
Rb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0585
eV/atom
Corrected total energy
-56.0685
eV
Raw total energy
-51.4243
eV

Electronic Structure

Indirect band gap
2.5782
eV
Direct band gap
2.5887
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_19_spg5

Decomposition

RbAlP2S7

Computed at

2018-07-14 08:38:09

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: agm002197344).

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 agm002197344
data_agm002197344
_cell_length_a     6.82785
_cell_length_b     6.51887
_cell_length_c     6.51887
_cell_angle_alpha  97.05296
_cell_angle_beta   94.40636
_cell_angle_gamma  94.40636
_cell_volume       286.01457
_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
  P1 P 0.07196 0.04055 0.36442 1.00000
  P2 P 0.92804 0.63558 0.95945 1.00000
  S1 S 0.00000 0.96534 0.03466 1.00000
  S2 S 0.78982 0.51767 0.18982 1.00000
  S3 S 0.26268 0.29876 0.37248 1.00000
  S4 S 0.73732 0.62752 0.70124 1.00000
  S5 S 0.83300 0.14361 0.49889 1.00000
  S6 S 0.16700 0.50111 0.85639 1.00000
  S7 S 0.21018 0.81018 0.48233 1.00000
  Al1 Al 0.00000 0.49176 0.50824 1.00000
  Rb1 Rb 0.50000 0.08643 0.91357 1.00000
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