Pr9In(GeSe7)3

Alexandria ALEX

Alex-ID: agm021048822 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula

Pr9In(GeSe7)3

Alex-ID

agm021048822

Elements

Sites

Space group

R3 (#146)

Crystal system

trigonal

Volume

1,842.49

Å³

Cell a

12.3811

Cell b

12.3814

Cell c

12.3817

α angle

97.64

β angle

97.64

γ angle

97.64

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr9In(GeSe7)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

-1.3761

eV/atom

Corrected total energy

-359.3907

Raw total energy

-359.3907

Electronic Structure

Indirect band gap

1.3078

Direct band gap

1.4206

DOS at Fermi level

-0.0030

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9D21_0_spg146

Decomposition

Pr9In(GeSe7)3

Computed at

2025-01-26 01:06:47

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: agm021048822).

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 agm021048822
data_agm021048822
_cell_length_a     12.38115
_cell_length_b     12.38137
_cell_length_c     12.38171
_cell_angle_alpha  97.63897
_cell_angle_beta   97.63899
_cell_angle_gamma  97.63695
_cell_volume       1842.48827
_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 0.02461 0.88704 0.66040 1.00000
  Pr2 Pr 0.34505 0.21639 0.98245 1.00000
  Pr3 Pr 0.67546 0.55376 0.33305 1.00000
  Pr4 Pr 0.33304 0.67546 0.55376 1.00000
  Pr5 Pr 0.66039 0.02460 0.88705 1.00000
  Pr6 Pr 0.98245 0.34505 0.21640 1.00000
  Pr7 Pr 0.21638 0.98244 0.34502 1.00000
  Pr8 Pr 0.55376 0.33304 0.67545 1.00000
  Pr9 Pr 0.88705 0.66040 0.02459 1.00000
  Pr10 Pr 0.19149 0.32239 0.55486 1.00000
  Pr11 Pr 0.51650 0.65005 0.87981 1.00000
  Pr12 Pr 0.86546 0.98870 0.20831 1.00000
  Pr13 Pr 0.87982 0.51651 0.65007 1.00000
  Pr14 Pr 0.20832 0.86546 0.98870 1.00000
  Pr15 Pr 0.55486 0.19150 0.32239 1.00000
  Pr16 Pr 0.98870 0.20830 0.86546 1.00000
  Pr17 Pr 0.32238 0.55486 0.19149 1.00000
  Pr18 Pr 0.65006 0.87981 0.51651 1.00000
  In1 In 0.76334 0.76334 0.76334 1.00000
  In2 In 0.26307 0.26307 0.26308 1.00000
  Ge1 Ge 0.71246 0.38390 0.04695 1.00000
  Ge2 Ge 0.04694 0.71245 0.38389 1.00000
  Ge3 Ge 0.38388 0.04695 0.71245 1.00000
  Ge4 Ge 0.88146 0.21225 0.54908 1.00000
  Ge5 Ge 0.21226 0.54907 0.88145 1.00000
  Ge6 Ge 0.54909 0.88146 0.21225 1.00000
  Se1 Se 0.65990 0.39324 0.48946 1.00000
  Se2 Se 0.97785 0.72577 0.82169 1.00000
  Se3 Se 0.32303 0.06856 0.15751 1.00000
  Se4 Se 0.82169 0.97785 0.72577 1.00000
  Se5 Se 0.15751 0.32303 0.06856 1.00000
  Se6 Se 0.48946 0.65991 0.39324 1.00000
  Se7 Se 0.06854 0.15751 0.32304 1.00000
  Se8 Se 0.39325 0.48945 0.65990 1.00000
  Se9 Se 0.72577 0.82169 0.97785 1.00000
  Se10 Se 0.86941 0.13510 0.03909 1.00000
  Se11 Se 0.20406 0.45566 0.36368 1.00000
  Se12 Se 0.54438 0.79980 0.70618 1.00000
  Se13 Se 0.70619 0.54437 0.79981 1.00000
  Se14 Se 0.03909 0.86942 0.13511 1.00000
  Se15 Se 0.36368 0.20405 0.45566 1.00000
  Se16 Se 0.45566 0.36368 0.20406 1.00000
  Se17 Se 0.79980 0.70617 0.54437 1.00000
  Se18 Se 0.13510 0.03909 0.86941 1.00000
  Se19 Se 0.91500 0.58494 0.25896 1.00000
  Se20 Se 0.25897 0.91501 0.58493 1.00000
  Se21 Se 0.58495 0.25898 0.91500 1.00000
  Se22 Se 0.75830 0.08381 0.41635 1.00000
  Se23 Se 0.08382 0.41634 0.75830 1.00000
  Se24 Se 0.41635 0.75828 0.08381 1.00000
  Se25 Se 0.65793 0.56296 0.08317 1.00000
  Se26 Se 0.99530 0.89377 0.41526 1.00000
  Se27 Se 0.33264 0.22820 0.73931 1.00000
  Se28 Se 0.73931 0.33264 0.22819 1.00000
  Se29 Se 0.08317 0.65793 0.56295 1.00000
  Se30 Se 0.41525 0.99530 0.89376 1.00000
  Se31 Se 0.89377 0.41526 0.99532 1.00000
  Se32 Se 0.22817 0.73931 0.33264 1.00000
  Se33 Se 0.56295 0.08316 0.65793 1.00000
  Se34 Se 0.03958 0.13922 0.62688 1.00000
  Se35 Se 0.36981 0.47337 0.95812 1.00000
  Se36 Se 0.70973 0.80740 0.28296 1.00000
  Se37 Se 0.95811 0.36980 0.47337 1.00000
  Se38 Se 0.28296 0.70973 0.80739 1.00000
  Se39 Se 0.62687 0.03957 0.13922 1.00000
  Se40 Se 0.80739 0.28295 0.70973 1.00000
  Se41 Se 0.13923 0.62688 0.03956 1.00000
  Se42 Se 0.47337 0.95811 0.36980 1.00000

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