Rb3Ti2(PS4)3

Alexandria ALEX

Alex-ID: agm011237651 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Rb3Ti2(PS4)3

Alex-ID

agm011237651

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

2,447.63

Å³

Cell a

13.5425

Cell b

10.1754

Cell c

19.4666

α angle

65.85

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3Ti2(PS4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0308

eV/atom

Formation energy

-1.2750

eV/atom

Corrected total energy

-439.8051

Raw total energy

-407.9590

Electronic Structure

Indirect band gap

0.2147

Direct band gap

0.2216

DOS at Fermi level

12.7619

Total magnetisation

8.1125

μB

Additional Information

Prototype ID

A2B3C3D12_10_spg14

Decomposition

RbTiPS5 Rb3P4S9 Rb2PS3 P

Computed at

2024-09-22 14:30:40.072636

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: agm011237651).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011237651
data_agm011237651
_cell_length_a     13.54251
_cell_length_b     10.17536
_cell_length_c     19.46663
_cell_angle_alpha  65.84527
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2447.63017
_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 0.14652 0.17961 0.80855 1.00000
  Rb2 Rb 0.58698 0.67758 0.38087 1.00000
  Rb3 Rb 0.47359 0.26002 0.97490 1.00000
  Rb4 Rb 0.91302 0.67758 0.88087 1.00000
  Rb5 Rb 0.41302 0.32242 0.61913 1.00000
  Rb6 Rb 0.52641 0.73998 0.02510 1.00000
  Rb7 Rb 0.35348 0.17961 0.30855 1.00000
  Rb8 Rb 0.64652 0.82039 0.69145 1.00000
  Rb9 Rb 0.08698 0.32242 0.11913 1.00000
  Rb10 Rb 0.97359 0.73998 0.52510 1.00000
  Rb11 Rb 0.85348 0.82039 0.19145 1.00000
  Rb12 Rb 0.02641 0.26002 0.47490 1.00000
  Ti1 Ti 0.76265 0.25108 0.70055 1.00000
  Ti2 Ti 0.23735 0.74892 0.29945 1.00000
  Ti3 Ti 0.26265 0.74892 0.79945 1.00000
  Ti4 Ti 0.79308 0.23710 0.88188 1.00000
  Ti5 Ti 0.73735 0.25108 0.20055 1.00000
  Ti6 Ti 0.70692 0.23710 0.38188 1.00000
  Ti7 Ti 0.29308 0.76290 0.61812 1.00000
  Ti8 Ti 0.20692 0.76290 0.11812 1.00000
  P1 P 0.62368 0.49196 0.23448 1.00000
  P2 P 0.87632 0.49196 0.73448 1.00000
  P3 P 0.81008 0.98307 0.34876 1.00000
  P4 P 0.18992 0.01693 0.65124 1.00000
  P5 P 0.12368 0.50804 0.26552 1.00000
  P6 P 0.27719 0.74280 0.46067 1.00000
  P7 P 0.72281 0.25720 0.53933 1.00000
  P8 P 0.22281 0.74280 0.96067 1.00000
  P9 P 0.37632 0.50804 0.76552 1.00000
  P10 P 0.68992 0.98307 0.84876 1.00000
  P11 P 0.77719 0.25720 0.03933 1.00000
  P12 P 0.31008 0.01693 0.15124 1.00000
  S1 S 0.08393 0.60143 0.33745 1.00000
  S2 S 0.34407 0.94489 0.06986 1.00000
  S3 S 0.32209 0.86907 0.88062 1.00000
  S4 S 0.91607 0.39857 0.66255 1.00000
  S5 S 0.58393 0.39857 0.16255 1.00000
  S6 S 0.05556 0.62263 0.16210 1.00000
  S7 S 0.66112 0.38530 0.58734 1.00000
  S8 S 0.77263 0.42346 0.26028 1.00000
  S9 S 0.17671 0.22834 0.62034 1.00000
  S10 S 0.17791 0.86907 0.38062 1.00000
  S11 S 0.44444 0.62263 0.66210 1.00000
  S12 S 0.32329 0.22834 0.12034 1.00000
  S13 S 0.12129 0.86051 0.98991 1.00000
  S14 S 0.87871 0.13949 0.01009 1.00000
  S15 S 0.67791 0.13093 0.11938 1.00000
  S16 S 0.27263 0.57654 0.23972 1.00000
  S17 S 0.38392 0.89737 0.25030 1.00000
  S18 S 0.16112 0.61470 0.91266 1.00000
  S19 S 0.67671 0.77166 0.87966 1.00000
  S20 S 0.33888 0.61470 0.41266 1.00000
  S21 S 0.33639 0.93824 0.67864 1.00000
  S22 S 0.16361 0.93824 0.17864 1.00000
  S23 S 0.82329 0.77166 0.37966 1.00000
  S24 S 0.83639 0.06176 0.82136 1.00000
  S25 S 0.65593 0.05511 0.93014 1.00000
  S26 S 0.94444 0.37737 0.83790 1.00000
  S27 S 0.61608 0.10263 0.74970 1.00000
  S28 S 0.21043 0.61548 0.56129 1.00000
  S29 S 0.11608 0.89737 0.75030 1.00000
  S30 S 0.10854 0.29569 0.30377 1.00000
  S31 S 0.55556 0.37737 0.33790 1.00000
  S32 S 0.37871 0.86051 0.48991 1.00000
  S33 S 0.83888 0.38530 0.08734 1.00000
  S34 S 0.78957 0.38452 0.43871 1.00000
  S35 S 0.89146 0.70431 0.69623 1.00000
  S36 S 0.39146 0.29569 0.80377 1.00000
  S37 S 0.41607 0.60143 0.83745 1.00000
  S38 S 0.28957 0.61548 0.06129 1.00000
  S39 S 0.84407 0.05511 0.43014 1.00000
  S40 S 0.66361 0.06176 0.32136 1.00000
  S41 S 0.60854 0.70431 0.19623 1.00000
  S42 S 0.71043 0.38452 0.93871 1.00000
  S43 S 0.72737 0.42346 0.76028 1.00000
  S44 S 0.82209 0.13093 0.61938 1.00000
  S45 S 0.62129 0.13949 0.51009 1.00000
  S46 S 0.22737 0.57654 0.73972 1.00000
  S47 S 0.88392 0.10263 0.24970 1.00000
  S48 S 0.15593 0.94489 0.56986 1.00000

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