Pr9Al(SiS7)3

Alexandria ALEX

Alex-ID: agm021006087 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula

Pr9Al(SiS7)3

Alex-ID

agm021006087

Elements

Sites

Space group

R3 (#146)

Crystal system

trigonal

Volume

1,575.74

Å³

Cell a

11.7680

Cell b

11.7680

Cell c

11.7680

α angle

98.10

β angle

98.10

γ angle

98.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr9Al(SiS7)3

18.00 · 26.5%

2.00 · 2.9%

6.00 · 8.8%

42.00 · 61.8%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.0654

eV/atom

Corrected total energy

-439.9378

Raw total energy

-412.0725

Electronic Structure

Indirect band gap

1.9093

Direct band gap

1.9985

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9D21_0_spg146

Decomposition

Pr9Al(SiS7)3

Computed at

2025-01-02 04:32:30

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: agm021006087).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021006087
data_agm021006087
_cell_length_a     11.76798
_cell_length_b     11.76798
_cell_length_c     11.76798
_cell_angle_alpha  98.09808
_cell_angle_beta   98.09808
_cell_angle_gamma  98.09808
_cell_volume       1575.73657
_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
  Pr1 Pr 0.34132 0.97761 0.11045 1.00000
  Pr2 Pr 0.01863 0.65445 0.77861 1.00000
  Pr3 Pr 0.66711 0.32698 0.44324 1.00000
  Pr4 Pr 0.44324 0.66711 0.32698 1.00000
  Pr5 Pr 0.11045 0.34132 0.97761 1.00000
  Pr6 Pr 0.77861 0.01863 0.65445 1.00000
  Pr7 Pr 0.65445 0.77861 0.01863 1.00000
  Pr8 Pr 0.32698 0.44324 0.66711 1.00000
  Pr9 Pr 0.97761 0.11045 0.34132 1.00000
  Pr10 Pr 0.44391 0.80714 0.68256 1.00000
  Pr11 Pr 0.11687 0.48142 0.35139 1.00000
  Pr12 Pr 0.79061 0.13128 0.01332 1.00000
  Pr13 Pr 0.35139 0.11687 0.48142 1.00000
  Pr14 Pr 0.01332 0.79061 0.13128 1.00000
  Pr15 Pr 0.68256 0.44391 0.80714 1.00000
  Pr16 Pr 0.13128 0.01332 0.79061 1.00000
  Pr17 Pr 0.80714 0.68256 0.44391 1.00000
  Pr18 Pr 0.48142 0.35139 0.11687 1.00000
  Al1 Al 0.23524 0.23524 0.23524 1.00000
  Al2 Al 0.73542 0.73542 0.73542 1.00000
  Si1 Si 0.95273 0.28793 0.61388 1.00000
  Si2 Si 0.61388 0.95273 0.28793 1.00000
  Si3 Si 0.28793 0.61388 0.95273 1.00000
  Si4 Si 0.44894 0.11751 0.78820 1.00000
  Si5 Si 0.11751 0.78820 0.44894 1.00000
  Si6 Si 0.78820 0.44894 0.11751 1.00000
  S1 S 0.51186 0.33718 0.60342 1.00000
  S2 S 0.17991 0.03268 0.26469 1.00000
  S3 S 0.83969 0.68271 0.91655 1.00000
  S4 S 0.26469 0.17991 0.03268 1.00000
  S5 S 0.91655 0.83969 0.68271 1.00000
  S6 S 0.60342 0.51186 0.33718 1.00000
  S7 S 0.68271 0.91655 0.83969 1.00000
  S8 S 0.33718 0.60342 0.51186 1.00000
  S9 S 0.03268 0.26469 0.17991 1.00000
  S10 S 0.95624 0.12962 0.86490 1.00000
  S11 S 0.63590 0.78732 0.55593 1.00000
  S12 S 0.28900 0.44204 0.20700 1.00000
  S13 S 0.20700 0.28900 0.44204 1.00000
  S14 S 0.86490 0.95624 0.12962 1.00000
  S15 S 0.55593 0.63590 0.78732 1.00000
  S16 S 0.78732 0.55593 0.63590 1.00000
  S17 S 0.44204 0.20700 0.28900 1.00000
  S18 S 0.12962 0.86490 0.95624 1.00000
  S19 S 0.73258 0.07914 0.40874 1.00000
  S20 S 0.40874 0.73258 0.07914 1.00000
  S21 S 0.07914 0.40874 0.73258 1.00000
  S22 S 0.57628 0.23457 0.90966 1.00000
  S23 S 0.23457 0.90966 0.57628 1.00000
  S24 S 0.90966 0.57628 0.23457 1.00000
  S25 S 0.92184 0.34083 0.44654 1.00000
  S26 S 0.58871 0.00230 0.11808 1.00000
  S27 S 0.26727 0.66506 0.78418 1.00000
  S28 S 0.78418 0.26727 0.66506 1.00000
  S29 S 0.44654 0.92184 0.34083 1.00000
  S30 S 0.11808 0.58871 0.00230 1.00000
  S31 S 0.00230 0.11808 0.58871 1.00000
  S32 S 0.66506 0.78418 0.26727 1.00000
  S33 S 0.34083 0.44654 0.92184 1.00000
  S34 S 0.37737 0.97173 0.86080 1.00000
  S35 S 0.04550 0.64331 0.52396 1.00000
  S36 S 0.72213 0.30028 0.19012 1.00000
  S37 S 0.52396 0.04550 0.64331 1.00000
  S38 S 0.19012 0.72213 0.30028 1.00000
  S39 S 0.86080 0.37737 0.97173 1.00000
  S40 S 0.30028 0.19012 0.72213 1.00000
  S41 S 0.97173 0.86080 0.37737 1.00000
  S42 S 0.64331 0.52396 0.04550 1.00000

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