Rb3Pr(SO4)3

Alexandria ALEX

Alex-ID: agm020657852 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

Rb3Pr(SO4)3

Alex-ID

agm020657852

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

1,330.61

Å³

Cell a

15.4062

Cell b

9.5505

Cell c

9.6891

α angle

68.96

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3Pr(SO4)3

12.00 · 15.8%

4.00 · 5.3%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.5601

eV/atom

Corrected total energy

-512.8354

Raw total energy

-471.1640

Electronic Structure

Indirect band gap

5.2078

Direct band gap

5.2078

DOS at Fermi level

0.0000

Total magnetisation

0.9174

μB

Additional Information

Prototype ID

AB3C3D12_17_spg7

Decomposition

Rb3Pr(SO4)3

Computed at

2024-08-09 05:37:42.423383

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: agm020657852).

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 agm020657852
data_agm020657852
_cell_length_a     15.40616
_cell_length_b     9.55050
_cell_length_c     9.68907
_cell_angle_alpha  68.96457
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1330.61139
_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 0.55974 0.25488 0.26687 1.00000
  Rb2 Rb 0.44026 0.75488 0.26687 1.00000
  Rb3 Rb 0.51239 0.45844 0.66888 1.00000
  Rb4 Rb 0.48761 0.95844 0.66888 1.00000
  Rb5 Rb 0.99118 0.46775 0.14871 1.00000
  Rb6 Rb 0.00882 0.96775 0.14871 1.00000
  Rb7 Rb 0.07599 0.79515 0.77252 1.00000
  Rb8 Rb 0.92401 0.29515 0.77252 1.00000
  Rb9 Rb 0.74276 0.54812 0.31541 1.00000
  Rb10 Rb 0.25724 0.04812 0.31541 1.00000
  Rb11 Rb 0.74034 0.58573 0.78918 1.00000
  Rb12 Rb 0.25966 0.08573 0.78918 1.00000
  Pr1 Pr 0.32265 0.50217 0.99471 1.00000
  Pr2 Pr 0.67735 0.00217 0.99471 1.00000
  Pr3 Pr 0.14643 0.53726 0.49133 1.00000
  Pr4 Pr 0.85357 0.03726 0.49133 1.00000
  S1 S 0.65286 0.84176 0.41208 1.00000
  S2 S 0.34714 0.34176 0.41208 1.00000
  S3 S 0.19577 0.71939 0.15644 1.00000
  S4 S 0.80423 0.21939 0.15644 1.00000
  S5 S 0.95498 0.66504 0.50408 1.00000
  S6 S 0.04502 0.16504 0.50408 1.00000
  S7 S 0.30787 0.70627 0.65655 1.00000
  S8 S 0.69213 0.20627 0.65655 1.00000
  S9 S 0.55154 0.65785 0.98916 1.00000
  S10 S 0.44846 0.15785 0.98916 1.00000
  S11 S 0.15380 0.35575 0.91308 1.00000
  S12 S 0.84620 0.85575 0.91308 1.00000
  O1 O 0.64045 0.68048 0.50098 1.00000
  O2 O 0.35955 0.18048 0.50098 1.00000
  O3 O 0.57296 0.92806 0.40876 1.00000
  O4 O 0.42704 0.42806 0.40876 1.00000
  O5 O 0.67708 0.85425 0.25728 1.00000
  O6 O 0.32292 0.35425 0.25728 1.00000
  O7 O 0.72641 0.90171 0.47625 1.00000
  O8 O 0.27359 0.40171 0.47625 1.00000
  O9 O 0.14668 0.57431 0.21755 1.00000
  O10 O 0.85332 0.07431 0.21755 1.00000
  O11 O 0.20684 0.76981 0.28623 1.00000
  O12 O 0.79316 0.26981 0.28623 1.00000
  O13 O 0.28293 0.69081 0.10464 1.00000
  O14 O 0.71707 0.19081 0.10464 1.00000
  O15 O 0.14876 0.83350 0.03508 1.00000
  O16 O 0.85124 0.33350 0.03508 1.00000
  O17 O 0.00170 0.65952 0.36980 1.00000
  O18 O 0.99830 0.15952 0.36980 1.00000
  O19 O 0.94129 0.82552 0.48600 1.00000
  O20 O 0.05871 0.32552 0.48600 1.00000
  O21 O 0.01697 0.59441 0.63084 1.00000
  O22 O 0.98303 0.09441 0.63084 1.00000
  O23 O 0.87249 0.58235 0.53036 1.00000
  O24 O 0.12751 0.08235 0.53036 1.00000
  O25 O 0.15286 0.36273 0.75601 1.00000
  O26 O 0.84714 0.86273 0.75601 1.00000
  O27 O 0.07455 0.27994 0.98904 1.00000
  O28 O 0.92545 0.77994 0.98904 1.00000
  O29 O 0.23460 0.27416 0.98770 1.00000
  O30 O 0.76540 0.77416 0.98770 1.00000
  O31 O 0.16215 0.51026 0.91995 1.00000
  O32 O 0.83785 0.01026 0.91995 1.00000
  O33 O 0.34044 0.54751 0.72735 1.00000
  O34 O 0.65956 0.04751 0.72735 1.00000
  O35 O 0.30198 0.76610 0.78022 1.00000
  O36 O 0.69802 0.26610 0.78022 1.00000
  O37 O 0.21854 0.70407 0.59535 1.00000
  O38 O 0.78146 0.20407 0.59535 1.00000
  O39 O 0.36676 0.79619 0.53857 1.00000
  O40 O 0.63324 0.29619 0.53857 1.00000
  O41 O 0.61007 0.54948 0.09575 1.00000
  O42 O 0.38993 0.04948 0.09575 1.00000
  O43 O 0.56453 0.81190 0.99538 1.00000
  O44 O 0.43547 0.31190 0.99538 1.00000
  O45 O 0.56658 0.66226 0.83675 1.00000
  O46 O 0.43342 0.16226 0.83675 1.00000
  O47 O 0.45862 0.61521 0.03197 1.00000
  O48 O 0.54138 0.11521 0.03197 1.00000

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