Pr5(SiN3)3

Alexandria ALEX

Alex-ID: agm003273697 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula

Pr5(SiN3)3

Alex-ID

agm003273697

Elements

Sites

Space group

Cmce (#64)

Crystal system

orthorhombic

Volume

968.69

Å³

Cell a

7.7881

Cell b

7.7881

Cell c

16.0050

α angle

90.00

β angle

90.00

γ angle

93.75

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr5(SiN3)3

20.00 · 29.4%

12.00 · 17.6%

36.00 · 52.9%

Energy & Stability

Energy above hull

0.0065

eV/atom

Formation energy

-1.4768

eV/atom

Corrected total energy

-547.4638

Raw total energy

-547.4638

Electronic Structure

Indirect band gap

1.8825

Direct band gap

1.9444

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C9_0_spg64

Decomposition

Pr3Si6N11 PrN

Computed at

2022-05-05 07:56:49.396272

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: agm003273697).

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 agm003273697
data_agm003273697
_cell_length_a     7.78808
_cell_length_b     7.78808
_cell_length_c     16.00497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.75018
_cell_volume       968.68869
_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 0.01221 0.98779 0.33476 1.00000
  Pr2 Pr 0.98779 0.01221 0.66524 1.00000
  Pr3 Pr 0.48779 0.51221 0.83476 1.00000
  Pr4 Pr 0.51221 0.48779 0.16524 1.00000
  Pr5 Pr 0.94987 0.46712 0.36904 1.00000
  Pr6 Pr 0.46712 0.94987 0.63096 1.00000
  Pr7 Pr 0.96712 0.44987 0.86904 1.00000
  Pr8 Pr 0.44987 0.96712 0.13096 1.00000
  Pr9 Pr 0.05013 0.53288 0.63096 1.00000
  Pr10 Pr 0.53288 0.05013 0.36904 1.00000
  Pr11 Pr 0.03288 0.55013 0.13096 1.00000
  Pr12 Pr 0.55013 0.03288 0.86904 1.00000
  Pr13 Pr 0.99271 0.00729 0.11232 1.00000
  Pr14 Pr 0.00729 0.99271 0.88768 1.00000
  Pr15 Pr 0.50729 0.49271 0.61232 1.00000
  Pr16 Pr 0.49271 0.50729 0.38768 1.00000
  Pr17 Pr 0.79271 0.79271 0.50000 1.00000
  Pr18 Pr 0.29271 0.29271 0.00000 1.00000
  Pr19 Pr 0.20729 0.20729 0.50000 1.00000
  Pr20 Pr 0.70729 0.70729 0.00000 1.00000
  Si1 Si 0.74003 0.25997 0.51692 1.00000
  Si2 Si 0.25997 0.74003 0.48308 1.00000
  Si3 Si 0.75997 0.24003 0.01692 1.00000
  Si4 Si 0.24003 0.75997 0.98308 1.00000
  Si5 Si 0.27286 0.72714 0.27459 1.00000
  Si6 Si 0.72714 0.27286 0.72541 1.00000
  Si7 Si 0.22714 0.77286 0.77459 1.00000
  Si8 Si 0.77286 0.22714 0.22541 1.00000
  Si9 Si 0.21336 0.28664 0.25000 1.00000
  Si10 Si 0.28664 0.21336 0.75000 1.00000
  Si11 Si 0.78664 0.71336 0.75000 1.00000
  Si12 Si 0.71336 0.78664 0.25000 1.00000
  N1 N 0.15835 0.84165 0.20447 1.00000
  N2 N 0.84165 0.15835 0.79553 1.00000
  N3 N 0.34165 0.65835 0.70447 1.00000
  N4 N 0.65835 0.34165 0.29553 1.00000
  N5 N 0.22366 0.77634 0.37677 1.00000
  N6 N 0.77634 0.22366 0.62323 1.00000
  N7 N 0.27634 0.72366 0.87677 1.00000
  N8 N 0.72366 0.27634 0.12323 1.00000
  N9 N 0.74144 0.00861 0.24144 1.00000
  N10 N 0.00861 0.74144 0.75856 1.00000
  N11 N 0.50861 0.24144 0.74144 1.00000
  N12 N 0.24144 0.50861 0.25856 1.00000
  N13 N 0.25856 0.99139 0.75856 1.00000
  N14 N 0.99139 0.25856 0.24144 1.00000
  N15 N 0.49139 0.75856 0.25856 1.00000
  N16 N 0.75856 0.49139 0.74144 1.00000
  N17 N 0.79761 0.72807 0.34599 1.00000
  N18 N 0.72807 0.79761 0.65401 1.00000
  N19 N 0.22807 0.29761 0.84599 1.00000
  N20 N 0.29761 0.22807 0.15401 1.00000
  N21 N 0.20239 0.27193 0.65401 1.00000
  N22 N 0.27193 0.20239 0.34599 1.00000
  N23 N 0.77193 0.70239 0.15401 1.00000
  N24 N 0.70239 0.77193 0.84599 1.00000
  N25 N 0.77819 0.48484 0.50117 1.00000
  N26 N 0.48484 0.77819 0.49883 1.00000
  N27 N 0.98484 0.27819 0.00117 1.00000
  N28 N 0.27819 0.98484 0.99883 1.00000
  N29 N 0.22181 0.51516 0.49883 1.00000
  N30 N 0.51516 0.22181 0.50117 1.00000
  N31 N 0.01516 0.72181 0.99883 1.00000
  N32 N 0.72181 0.01516 0.00117 1.00000
  N33 N 0.86423 0.13577 0.45163 1.00000
  N34 N 0.13577 0.86423 0.54837 1.00000
  N35 N 0.63577 0.36423 0.95163 1.00000
  N36 N 0.36423 0.63577 0.04837 1.00000

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