Rb3As(PSe3)3

Alexandria ALEX

Alex-ID: agm020653988 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Rb3As(PSe3)3

Alex-ID

agm020653988

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

2,149.95

Å³

Cell a

8.1640

Cell b

13.2610

Cell c

20.4552

α angle

76.13

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3As(PSe3)3

12.00 · 18.8%

4.00 · 6.3%

12.00 · 18.8%

36.00 · 56.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5277

eV/atom

Corrected total energy

-254.5625

Raw total energy

-254.5625

Electronic Structure

Indirect band gap

1.6605

Direct band gap

1.7161

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C3D9_11_spg14

Decomposition

Rb3As(PSe3)3

Computed at

2024-08-18 12:10:58.128662

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: agm020653988).

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 agm020653988
data_agm020653988
_cell_length_a     8.16402
_cell_length_b     13.26096
_cell_length_c     20.45524
_cell_angle_alpha  76.12802
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2149.95122
_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 0.06142 0.20453 0.93633 1.00000
  Rb2 Rb 0.56142 0.29547 0.06367 1.00000
  Rb3 Rb 0.93858 0.79547 0.06367 1.00000
  Rb4 Rb 0.43858 0.70453 0.93633 1.00000
  Rb5 Rb 0.52216 0.41650 0.72711 1.00000
  Rb6 Rb 0.02216 0.08350 0.27289 1.00000
  Rb7 Rb 0.47784 0.58350 0.27289 1.00000
  Rb8 Rb 0.97784 0.91650 0.72711 1.00000
  Rb9 Rb 0.53156 0.19434 0.44353 1.00000
  Rb10 Rb 0.03156 0.30566 0.55647 1.00000
  Rb11 Rb 0.46844 0.80566 0.55647 1.00000
  Rb12 Rb 0.96844 0.69434 0.44353 1.00000
  As1 As 0.49474 0.05775 0.82161 1.00000
  As2 As 0.99474 0.44225 0.17839 1.00000
  As3 As 0.50526 0.94225 0.17839 1.00000
  As4 As 0.00526 0.55775 0.82161 1.00000
  P1 P 0.61759 0.15692 0.64246 1.00000
  P2 P 0.11759 0.34308 0.35754 1.00000
  P3 P 0.38241 0.84308 0.35754 1.00000
  P4 P 0.88241 0.65692 0.64246 1.00000
  P5 P 0.88282 0.43549 0.32550 1.00000
  P6 P 0.38282 0.06451 0.67450 1.00000
  P7 P 0.11718 0.56451 0.67450 1.00000
  P8 P 0.61718 0.93549 0.32550 1.00000
  P9 P 0.61517 0.04270 0.97682 1.00000
  P10 P 0.11517 0.45730 0.02318 1.00000
  P11 P 0.38483 0.95730 0.02318 1.00000
  P12 P 0.88483 0.54270 0.97682 1.00000
  Se1 Se 0.77125 0.06762 0.59158 1.00000
  Se2 Se 0.27125 0.43238 0.40842 1.00000
  Se3 Se 0.22875 0.93238 0.40842 1.00000
  Se4 Se 0.72875 0.56762 0.59158 1.00000
  Se5 Se 0.54639 0.30964 0.58636 1.00000
  Se6 Se 0.04639 0.19036 0.41364 1.00000
  Se7 Se 0.45361 0.69036 0.41364 1.00000
  Se8 Se 0.95361 0.80964 0.58636 1.00000
  Se9 Se 0.71739 0.15795 0.74859 1.00000
  Se10 Se 0.21739 0.34205 0.25141 1.00000
  Se11 Se 0.28261 0.84205 0.25141 1.00000
  Se12 Se 0.78261 0.65795 0.74859 1.00000
  Se13 Se 0.75710 0.46196 0.41141 1.00000
  Se14 Se 0.25710 0.03804 0.58859 1.00000
  Se15 Se 0.24290 0.53804 0.58859 1.00000
  Se16 Se 0.74290 0.96196 0.41141 1.00000
  Se17 Se 0.02623 0.42100 0.75041 1.00000
  Se18 Se 0.52623 0.07900 0.24959 1.00000
  Se19 Se 0.97377 0.57900 0.24959 1.00000
  Se20 Se 0.47377 0.92100 0.75041 1.00000
  Se21 Se 0.24958 0.15444 0.73693 1.00000
  Se22 Se 0.74958 0.34556 0.26307 1.00000
  Se23 Se 0.75042 0.84556 0.26307 1.00000
  Se24 Se 0.25042 0.65444 0.73693 1.00000
  Se25 Se 0.78901 0.44413 0.91048 1.00000
  Se26 Se 0.28901 0.05587 0.08952 1.00000
  Se27 Se 0.21099 0.55587 0.08952 1.00000
  Se28 Se 0.71099 0.94413 0.91048 1.00000
  Se29 Se 0.53026 0.19297 0.91406 1.00000
  Se30 Se 0.03026 0.30703 0.08594 1.00000
  Se31 Se 0.46974 0.80703 0.08594 1.00000
  Se32 Se 0.96974 0.69297 0.91406 1.00000
  Se33 Se 0.27854 0.44763 0.94104 1.00000
  Se34 Se 0.77854 0.05237 0.05896 1.00000
  Se35 Se 0.72146 0.55237 0.05896 1.00000
  Se36 Se 0.22146 0.94763 0.94104 1.00000

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