Rb3Pr(AsS4)2

Alexandria ALEX

Alex-ID: agm011652151 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Rb3Pr(AsS4)2

Alex-ID

agm011652151

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

893.93

Å³

Cell a

11.2305

Cell b

11.2305

Cell c

9.5605

α angle

76.51

β angle

76.51

γ angle

122.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3Pr(AsS4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3017

eV/atom

Corrected total energy

-136.4594

Raw total energy

-125.8440

Electronic Structure

Indirect band gap

1.7627

Direct band gap

1.8887

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D8_80_spg15

Decomposition

Rb3Pr(AsS4)2

Computed at

2024-10-02 09:11:50.716060

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: agm011652151).

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 agm011652151
data_agm011652151
_cell_length_a     11.23049
_cell_length_b     11.23049
_cell_length_c     9.56048
_cell_angle_alpha  76.51402
_cell_angle_beta   76.51402
_cell_angle_gamma  122.18296
_cell_volume       893.92882
_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 0.00743 0.99257 0.25000 1.00000
  Rb2 Rb 0.99257 0.00743 0.75000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.50000 0.50000 1.00000
  Rb5 Rb 0.74072 0.25928 0.75000 1.00000
  Rb6 Rb 0.25928 0.74072 0.25000 1.00000
  Pr1 Pr 0.75706 0.24294 0.25000 1.00000
  Pr2 Pr 0.24294 0.75706 0.75000 1.00000
  As1 As 0.90912 0.65736 0.09843 1.00000
  As2 As 0.34264 0.09088 0.40157 1.00000
  As3 As 0.09088 0.34264 0.90157 1.00000
  As4 As 0.65736 0.90912 0.59843 1.00000
  S1 S 0.76586 0.73047 0.12554 1.00000
  S2 S 0.26953 0.23414 0.37446 1.00000
  S3 S 0.23414 0.26953 0.87446 1.00000
  S4 S 0.73047 0.76586 0.62554 1.00000
  S5 S 0.84282 0.13515 0.02626 1.00000
  S6 S 0.86485 0.15718 0.47374 1.00000
  S7 S 0.15718 0.86485 0.97374 1.00000
  S8 S 0.13515 0.84282 0.52626 1.00000
  S9 S 0.12575 0.47043 0.05042 1.00000
  S10 S 0.52957 0.87425 0.44958 1.00000
  S11 S 0.87425 0.52957 0.94958 1.00000
  S12 S 0.47043 0.12575 0.55042 1.00000
  S13 S 0.49325 0.13740 0.16833 1.00000
  S14 S 0.86260 0.50675 0.33167 1.00000
  S15 S 0.50675 0.86260 0.83167 1.00000
  S16 S 0.13740 0.49325 0.66833 1.00000

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