Rb2La(PSe3)3

Alexandria ALEX

Alex-ID: agm011644982 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

Rb2La(PSe3)3

Alex-ID

agm011644982

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

1,922.18

Å³

Cell a

8.2767

Cell b

11.2218

Cell c

20.9092

α angle

98.20

β angle

90.01

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2La(PSe3)3

8.00 · 13.3%

4.00 · 6.7%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0132

eV/atom

Formation energy

-0.7312

eV/atom

Corrected total energy

-261.8997

Raw total energy

-261.8997

Electronic Structure

Indirect band gap

1.0656

Direct band gap

1.0715

DOS at Fermi level

-0.0628

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D9_60_spg14

Decomposition

RbLaP2Se7 Rb3P4Se9 Rb2LaP2Se7 PSe

Computed at

2025-02-22 15:01:00

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: agm011644982).

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 agm011644982
data_agm011644982
_cell_length_a     8.27670
_cell_length_b     11.22181
_cell_length_c     20.90924
_cell_angle_alpha  98.20172
_cell_angle_beta   90.00972
_cell_angle_gamma  89.99822
_cell_volume       1922.17896
_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 0.07904 0.74702 0.48680 1.00000
  Rb2 Rb 0.60383 0.75975 0.33138 1.00000
  Rb3 Rb 0.93335 0.25082 0.50050 1.00000
  Rb4 Rb 0.42061 0.24722 0.98668 1.00000
  Rb5 Rb 0.39467 0.19135 0.66558 1.00000
  Rb6 Rb 0.56694 0.75073 0.00047 1.00000
  Rb7 Rb 0.89631 0.25971 0.83138 1.00000
  Rb8 Rb 0.10543 0.69128 0.16578 1.00000
  La1 La 0.07290 0.76124 0.85267 1.00000
  La2 La 0.90155 0.27005 0.14783 1.00000
  La3 La 0.59831 0.77021 0.64789 1.00000
  La4 La 0.42728 0.26119 0.35260 1.00000
  P1 P 0.62533 0.53246 0.16449 1.00000
  P2 P 0.33139 0.47595 0.83363 1.00000
  P3 P 0.44282 0.43425 0.51921 1.00000
  P4 P 0.86140 0.05507 0.99036 1.00000
  P5 P 0.52630 0.59612 0.80005 1.00000
  P6 P 0.42400 0.41296 0.19841 1.00000
  P7 P 0.16879 0.97595 0.33369 1.00000
  P8 P 0.07590 0.91306 0.69849 1.00000
  P9 P 0.63842 0.55529 0.49036 1.00000
  P10 P 0.87458 0.03259 0.66455 1.00000
  P11 P 0.97380 0.09609 0.30007 1.00000
  P12 P 0.05713 0.93415 0.01925 1.00000
  Se1 Se 0.33244 0.49517 0.29336 1.00000
  Se2 Se 0.42713 0.77767 0.79371 1.00000
  Se3 Se 0.24892 0.07631 0.42708 1.00000
  Se4 Se 0.14182 0.50604 0.76468 1.00000
  Se5 Se 0.43222 0.29740 0.82894 1.00000
  Se6 Se 0.26259 0.89132 0.62173 1.00000
  Se7 Se 0.78262 0.96705 0.89589 1.00000
  Se8 Se 0.71741 0.46740 0.39591 1.00000
  Se9 Se 0.89128 0.00959 0.19761 1.00000
  Se10 Se 0.13009 0.01739 0.12572 1.00000
  Se11 Se 0.67890 0.01365 0.73438 1.00000
  Se12 Se 0.96798 0.21352 0.66598 1.00000
  Se13 Se 0.81503 0.56501 0.56936 1.00000
  Se14 Se 0.97868 0.23351 0.99704 1.00000
  Se15 Se 0.52101 0.73369 0.49710 1.00000
  Se16 Se 0.23264 0.45103 0.45789 1.00000
  Se17 Se 0.16760 0.99528 0.79344 1.00000
  Se18 Se 0.06791 0.79745 0.32913 1.00000
  Se19 Se 0.25134 0.57614 0.92706 1.00000
  Se20 Se 0.07299 0.27757 0.29360 1.00000
  Se21 Se 0.97787 0.74741 0.00790 1.00000
  Se22 Se 0.68472 0.06487 0.06930 1.00000
  Se23 Se 0.36977 0.51742 0.62567 1.00000
  Se24 Se 0.71227 0.43406 0.07126 1.00000
  Se25 Se 0.35834 0.00584 0.26473 1.00000
  Se26 Se 0.94761 0.74192 0.71066 1.00000
  Se27 Se 0.82101 0.51341 0.23432 1.00000
  Se28 Se 0.78756 0.93421 0.57132 1.00000
  Se29 Se 0.55213 0.24172 0.21050 1.00000
  Se30 Se 0.53206 0.71343 0.16596 1.00000
  Se31 Se 0.60864 0.50973 0.69759 1.00000
  Se32 Se 0.23720 0.39138 0.12166 1.00000
  Se33 Se 0.26741 0.95107 0.95803 1.00000
  Se34 Se 0.73985 0.07469 0.34585 1.00000
  Se35 Se 0.52242 0.24759 0.50787 1.00000
  Se36 Se 0.76046 0.57452 0.84566 1.00000

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