Rb3Sb(AsSe2)6

Alexandria ALEX

Alex-ID: agm020831769 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Rb3Sb(AsSe2)6

Alex-ID

agm020831769

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

719.10

Å³

Cell a

9.9951

Cell b

9.9951

Cell c

8.3115

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3Sb(AsSe2)6

3.00 · 13.6%

1.00 · 4.5%

6.00 · 27.3%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.4333

eV/atom

Corrected total energy

-86.3423

Raw total energy

-86.3423

Electronic Structure

Indirect band gap

1.2147

Direct band gap

1.3038

DOS at Fermi level

-0.0083

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6D12_15_spg147

Decomposition

Rb3Sb(AsSe2)6

Computed at

2024-09-13 10:59:20.032408

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: agm020831769).

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 agm020831769
data_agm020831769
_cell_length_a     9.99512
_cell_length_b     9.99512
_cell_length_c     8.31154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       719.09786
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.33333 0.66667 0.86976 1.00000
  Rb3 Rb 0.66667 0.33333 0.13024 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  As1 As 0.28841 0.83814 0.39438 1.00000
  As2 As 0.16186 0.45027 0.39438 1.00000
  As3 As 0.54973 0.71159 0.39438 1.00000
  As4 As 0.71159 0.16186 0.60562 1.00000
  As5 As 0.83814 0.54973 0.60562 1.00000
  As6 As 0.45027 0.28841 0.60562 1.00000
  Se1 Se 0.26267 0.04946 0.30066 1.00000
  Se2 Se 0.95054 0.21320 0.30066 1.00000
  Se3 Se 0.78680 0.73733 0.30066 1.00000
  Se4 Se 0.73733 0.95054 0.69934 1.00000
  Se5 Se 0.04946 0.78680 0.69934 1.00000
  Se6 Se 0.21320 0.26267 0.69934 1.00000
  Se7 Se 0.52605 0.90764 0.23458 1.00000
  Se8 Se 0.09236 0.61841 0.23458 1.00000
  Se9 Se 0.38159 0.47395 0.23458 1.00000
  Se10 Se 0.47395 0.09236 0.76542 1.00000
  Se11 Se 0.90764 0.38159 0.76542 1.00000
  Se12 Se 0.61841 0.52605 0.76542 1.00000

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