Rb3Pr(PSe4)2

Alexandria ALEX

Alex-ID: agm011647686 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Rb3Pr(PSe4)2

Alex-ID

agm011647686

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

974.88

Å³

Cell a

9.9510

Cell b

10.7746

Cell c

11.4513

α angle

106.86

β angle

103.94

γ angle

114.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3Pr(PSe4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0081

eV/atom

Formation energy

-0.9109

eV/atom

Corrected total energy

-118.3667

Raw total energy

-118.3667

Electronic Structure

Indirect band gap

1.4004

Direct band gap

1.5439

DOS at Fermi level

-0.0006

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D8_80_spg15

Decomposition

Rb3Pr(PSe4)2

Computed at

2025-01-29 05:55:16

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: agm011647686).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011647686
data_agm011647686
_cell_length_a     9.95100
_cell_length_b     10.77462
_cell_length_c     11.45131
_cell_angle_alpha  106.85667
_cell_angle_beta   103.93773
_cell_angle_gamma  114.34013
_cell_volume       974.87689
_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 0.24405 0.99422 0.98866 1.00000
  Rb2 Rb 0.75595 0.00578 0.01134 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.00764 0.25843 0.51547 1.00000
  Rb6 Rb 0.99236 0.74157 0.48453 1.00000
  Pr1 Pr 0.49375 0.24376 0.48744 1.00000
  Pr2 Pr 0.50625 0.75624 0.51256 1.00000
  P1 P 0.49157 0.08957 0.75090 1.00000
  P2 P 0.75930 0.66099 0.75124 1.00000
  P3 P 0.50843 0.91043 0.24910 1.00000
  P4 P 0.24070 0.33901 0.24876 1.00000
  Se1 Se 0.60521 0.23264 0.96714 1.00000
  Se2 Se 0.86186 0.73451 0.96767 1.00000
  Se3 Se 0.39479 0.76736 0.03286 1.00000
  Se4 Se 0.13814 0.26549 0.03233 1.00000
  Se5 Se 0.62907 0.15510 0.28892 1.00000
  Se6 Se 0.15984 0.13469 0.28954 1.00000
  Se7 Se 0.37093 0.84490 0.71108 1.00000
  Se8 Se 0.84016 0.86531 0.71046 1.00000
  Se9 Se 0.32595 0.87468 0.33782 1.00000
  Se10 Se 0.51185 0.46362 0.33758 1.00000
  Se11 Se 0.67405 0.12532 0.66218 1.00000
  Se12 Se 0.48815 0.53638 0.66242 1.00000
  Se13 Se 0.83966 0.51237 0.64628 1.00000
  Se14 Se 0.30549 0.13222 0.64512 1.00000
  Se15 Se 0.16034 0.48763 0.35372 1.00000
  Se16 Se 0.69451 0.86778 0.35488 1.00000

Get direct link