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Rb3Pr5(PS4)6

Alexandria ALEX

Alex-ID: agm017347502 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Rb3Pr5(PS4)6
Alex-ID
agm017347502
Elements
4
Sites
76
Space group
Cc (#9)
Crystal system
monoclinic
Volume
2,307.52
ų
Cell a
10.6075
Å
Cell b
10.6075
Å
Cell c
21.4776
Å
α angle
80.13
°
β angle
80.13
°
γ angle
78.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pr5(PS4)6
Rb
6.00 · 7.9%
Pr
10.00 · 13.2%
P
12.00 · 15.8%
S
48.00 · 63.2%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.5090
eV/atom
Corrected total energy
-431.3666
eV
Raw total energy
-399.5205
eV

Electronic Structure

Indirect band gap
2.2564
eV
Direct band gap
2.2564
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6D24_4_spg9

Decomposition

Rb3Pr3(PS4)4 PrPS4

Computed at

2024-10-26 04:40:45.755106

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: agm017347502).

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 agm017347502
data_agm017347502
_cell_length_a     10.60754
_cell_length_b     10.60754
_cell_length_c     21.47760
_cell_angle_alpha  80.12791
_cell_angle_beta   80.12791
_cell_angle_gamma  78.25038
_cell_volume       2307.51733
_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 0.54502 0.80052 0.21775 1.00000
  Rb2 Rb 0.18043 0.45775 0.27957 1.00000
  Rb3 Rb 0.45775 0.18043 0.77957 1.00000
  Rb4 Rb 0.80052 0.54502 0.71775 1.00000
  Rb5 Rb 0.53321 0.98319 0.45799 1.00000
  Rb6 Rb 0.98319 0.53321 0.95799 1.00000
  Pr1 Pr 0.93599 0.06593 0.24976 1.00000
  Pr2 Pr 0.06593 0.93599 0.74976 1.00000
  Pr3 Pr 0.51327 0.29201 0.07551 1.00000
  Pr4 Pr 0.70744 0.48543 0.42605 1.00000
  Pr5 Pr 0.48543 0.70744 0.92605 1.00000
  Pr6 Pr 0.29201 0.51327 0.57551 1.00000
  Pr7 Pr 0.17524 0.93859 0.06774 1.00000
  Pr8 Pr 0.06301 0.82590 0.43408 1.00000
  Pr9 Pr 0.82590 0.06301 0.93408 1.00000
  Pr10 Pr 0.93859 0.17524 0.56774 1.00000
  P1 P 0.38349 0.64603 0.40482 1.00000
  P2 P 0.35401 0.61754 0.09594 1.00000
  P3 P 0.61754 0.35401 0.59594 1.00000
  P4 P 0.64603 0.38349 0.90482 1.00000
  P5 P 0.23784 0.15993 0.16446 1.00000
  P6 P 0.84173 0.76005 0.33587 1.00000
  P7 P 0.76005 0.84173 0.83587 1.00000
  P8 P 0.15993 0.23784 0.66446 1.00000
  P9 P 0.82316 0.08191 0.10091 1.00000
  P10 P 0.91842 0.17693 0.40012 1.00000
  P11 P 0.17693 0.91842 0.90012 1.00000
  P12 P 0.08191 0.82316 0.60091 1.00000
  S1 S 0.20909 0.97137 0.19680 1.00000
  S2 S 0.02879 0.79356 0.30492 1.00000
  S3 S 0.79356 0.02879 0.80492 1.00000
  S4 S 0.97137 0.20909 0.69680 1.00000
  S5 S 0.44030 0.77768 0.05766 1.00000
  S6 S 0.22254 0.56164 0.44280 1.00000
  S7 S 0.56164 0.22254 0.94280 1.00000
  S8 S 0.77768 0.44030 0.55766 1.00000
  S9 S 0.50333 0.52710 0.34692 1.00000
  S10 S 0.47470 0.49776 0.15341 1.00000
  S11 S 0.49776 0.47470 0.65341 1.00000
  S12 S 0.52710 0.50333 0.84692 1.00000
  S13 S 0.47469 0.66707 0.47999 1.00000
  S14 S 0.33044 0.52622 0.02160 1.00000
  S15 S 0.52622 0.33044 0.52160 1.00000
  S16 S 0.66707 0.47469 0.97999 1.00000
  S17 S 0.38829 0.19372 0.20203 1.00000
  S18 S 0.81476 0.60560 0.29954 1.00000
  S19 S 0.60560 0.81476 0.79954 1.00000
  S20 S 0.19372 0.38829 0.70203 1.00000
  S21 S 0.29302 0.17064 0.06611 1.00000
  S22 S 0.82541 0.71166 0.43479 1.00000
  S23 S 0.71166 0.82541 0.93479 1.00000
  S24 S 0.17064 0.29302 0.56611 1.00000
  S25 S 0.73828 0.21489 0.16046 1.00000
  S26 S 0.78302 0.25957 0.34137 1.00000
  S27 S 0.25957 0.78302 0.84137 1.00000
  S28 S 0.21489 0.73828 0.66046 1.00000
  S29 S 0.31972 0.82644 0.35934 1.00000
  S30 S 0.17664 0.68404 0.14287 1.00000
  S31 S 0.68404 0.17664 0.64287 1.00000
  S32 S 0.82644 0.31972 0.85934 1.00000
  S33 S 0.71798 0.93028 0.31200 1.00000
  S34 S 0.06528 0.28062 0.18473 1.00000
  S35 S 0.28062 0.06528 0.68473 1.00000
  S36 S 0.93028 0.71798 0.81200 1.00000
  S37 S 0.67919 0.02548 0.06546 1.00000
  S38 S 0.97367 0.32132 0.43558 1.00000
  S39 S 0.32132 0.97367 0.93558 1.00000
  S40 S 0.02548 0.67919 0.56546 1.00000
  S41 S 0.08202 0.07756 0.35243 1.00000
  S42 S 0.92420 0.91855 0.14826 1.00000
  S43 S 0.91855 0.92420 0.64826 1.00000
  S44 S 0.07756 0.08202 0.85243 1.00000
  S45 S 0.84293 0.04902 0.47421 1.00000
  S46 S 0.95074 0.15840 0.02711 1.00000
  S47 S 0.15840 0.95074 0.52711 1.00000
  S48 S 0.04902 0.84293 0.97421 1.00000
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