Rb3Pr5(PSe4)6

Alexandria ALEX

Alex-ID: agm017285823 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Rb3Pr5(PSe4)6

Alex-ID

agm017285823

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

2,616.64

Å³

Cell a

11.0774

Cell b

11.0774

Cell c

22.2750

α angle

80.71

β angle

99.29

γ angle

101.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3Pr5(PSe4)6

6.00 · 7.9%

10.00 · 13.2%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0014

eV/atom

Formation energy

-0.8970

eV/atom

Corrected total energy

-354.2816

Raw total energy

-354.2816

Electronic Structure

Indirect band gap

1.3822

Direct band gap

1.3822

DOS at Fermi level

-0.0029

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6D24_4_spg9

Decomposition

Rb3Pr3(PSe4)4 PrPSe4

Computed at

2024-12-19 11:28:50.938402

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: agm017285823).

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 agm017285823
data_agm017285823
_cell_length_a     11.07742
_cell_length_b     11.07742
_cell_length_c     22.27496
_cell_angle_alpha  80.70912
_cell_angle_beta   99.29088
_cell_angle_gamma  101.84595
_cell_volume       2616.64075
_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 0.45493 0.77445 0.21858 1.00000
  Rb2 Rb 0.86613 0.45482 0.28659 1.00000
  Rb3 Rb 0.54518 0.13387 0.78659 1.00000
  Rb4 Rb 0.22555 0.54507 0.71858 1.00000
  Rb5 Rb 0.46056 0.98026 0.44995 1.00000
  Rb6 Rb 0.01974 0.53944 0.94995 1.00000
  Pr1 Pr 0.06131 0.06251 0.24885 1.00000
  Pr2 Pr 0.93749 0.93869 0.74885 1.00000
  Pr3 Pr 0.47736 0.28833 0.07359 1.00000
  Pr4 Pr 0.29714 0.48726 0.42786 1.00000
  Pr5 Pr 0.51274 0.70286 0.92786 1.00000
  Pr6 Pr 0.71167 0.52264 0.57359 1.00000
  Pr7 Pr 0.81103 0.93506 0.07191 1.00000
  Pr8 Pr 0.93989 0.82934 0.43442 1.00000
  Pr9 Pr 0.17066 0.06011 0.93442 1.00000
  Pr10 Pr 0.06494 0.18897 0.57191 1.00000
  P1 P 0.62075 0.64374 0.40273 1.00000
  P2 P 0.61462 0.61784 0.10110 1.00000
  P3 P 0.38216 0.38538 0.60110 1.00000
  P4 P 0.35626 0.37925 0.90273 1.00000
  P5 P 0.77574 0.18566 0.16020 1.00000
  P6 P 0.16061 0.75992 0.33285 1.00000
  P7 P 0.24008 0.83939 0.83285 1.00000
  P8 P 0.81434 0.22426 0.66020 1.00000
  P9 P 0.17087 0.07173 0.10151 1.00000
  P10 P 0.08899 0.17898 0.40245 1.00000
  P11 P 0.82102 0.91101 0.90245 1.00000
  P12 P 0.92827 0.82913 0.60151 1.00000
  Se1 Se 0.77892 0.98599 0.19994 1.00000
  Se2 Se 0.96425 0.78945 0.30336 1.00000
  Se3 Se 0.21055 0.03575 0.80336 1.00000
  Se4 Se 0.01401 0.22108 0.69994 1.00000
  Se5 Se 0.53737 0.78767 0.05813 1.00000
  Se6 Se 0.78948 0.56124 0.44182 1.00000
  Se7 Se 0.43876 0.21052 0.94182 1.00000
  Se8 Se 0.21233 0.46263 0.55813 1.00000
  Se9 Se 0.49743 0.51175 0.34640 1.00000
  Se10 Se 0.46159 0.49316 0.14571 1.00000
  Se11 Se 0.50684 0.53841 0.64571 1.00000
  Se12 Se 0.48825 0.50257 0.84640 1.00000
  Se13 Se 0.52914 0.67077 0.48169 1.00000
  Se14 Se 0.66686 0.52966 0.02722 1.00000
  Se15 Se 0.47034 0.33314 0.52722 1.00000
  Se16 Se 0.32923 0.47086 0.98169 1.00000
  Se17 Se 0.63980 0.26849 0.19440 1.00000
  Se18 Se 0.19092 0.59514 0.29816 1.00000
  Se19 Se 0.40486 0.80908 0.79816 1.00000
  Se20 Se 0.73151 0.36020 0.69440 1.00000
  Se21 Se 0.70749 0.17832 0.05957 1.00000
  Se22 Se 0.17883 0.71520 0.43592 1.00000
  Se23 Se 0.28480 0.82117 0.93592 1.00000
  Se24 Se 0.82168 0.29251 0.55957 1.00000
  Se25 Se 0.27073 0.20245 0.16640 1.00000
  Se26 Se 0.23028 0.26204 0.34108 1.00000
  Se27 Se 0.73796 0.76972 0.84108 1.00000
  Se28 Se 0.79755 0.72927 0.66640 1.00000
  Se29 Se 0.68625 0.82983 0.35381 1.00000
  Se30 Se 0.78275 0.68897 0.16242 1.00000
  Se31 Se 0.31103 0.21725 0.66242 1.00000
  Se32 Se 0.17017 0.31375 0.85381 1.00000
  Se33 Se 0.28603 0.93584 0.30364 1.00000
  Se34 Se 0.96858 0.28797 0.17622 1.00000
  Se35 Se 0.71203 0.03142 0.67622 1.00000
  Se36 Se 0.06416 0.71397 0.80364 1.00000
  Se37 Se 0.32046 0.01335 0.06395 1.00000
  Se38 Se 0.03137 0.33063 0.43881 1.00000
  Se39 Se 0.66937 0.96863 0.93881 1.00000
  Se40 Se 0.98665 0.67954 0.56395 1.00000
  Se41 Se 0.91735 0.07887 0.35228 1.00000
  Se42 Se 0.05984 0.90205 0.14873 1.00000
  Se43 Se 0.09795 0.94016 0.64873 1.00000
  Se44 Se 0.92113 0.08265 0.85228 1.00000
  Se45 Se 0.16311 0.04888 0.48066 1.00000
  Se46 Se 0.04202 0.15759 0.02666 1.00000
  Se47 Se 0.84241 0.95798 0.52666 1.00000
  Se48 Se 0.95112 0.83689 0.98066 1.00000

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