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Pr5(SnN)2

Alexandria ALEX

Alex-ID: agm010028632 · Space group: Imma (#74)

Basic Information

Formula
Pr5(SnN)2
Alex-ID
agm010028632
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
505.40
ų
Cell a
10.9438
Å
Cell b
10.9438
Å
Cell c
10.9438
Å
α angle
140.98
°
β angle
141.90
°
γ angle
55.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(SnN)2
Pr
10.00 · 55.6%
Sn
4.00 · 22.2%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.9631
eV/atom
Corrected total energy
-112.9963
eV
Raw total energy
-112.9963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_562_spg46

Decomposition

Pr5Sn3N Pr3SnN PrN

Computed at

2024-03-31 11:17:57

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: agm010028632).

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…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010028632
data_agm010028632
_cell_length_a     10.94377
_cell_length_b     10.94377
_cell_length_c     10.94377
_cell_angle_alpha  140.98022
_cell_angle_beta   141.89570
_cell_angle_gamma  55.67979
_cell_volume       505.39854
_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 0.73909 0.23909 0.00000 1.00000
  Pr2 Pr 0.76091 0.76091 0.50000 1.00000
  Pr3 Pr 0.23909 0.23909 0.50000 1.00000
  Pr4 Pr 0.26091 0.76091 0.00000 1.00000
  Pr5 Pr 0.13855 0.21042 0.07187 1.00000
  Pr6 Pr 0.86145 0.78958 0.92813 1.00000
  Pr7 Pr 0.63855 0.56668 0.92813 1.00000
  Pr8 Pr 0.36145 0.43332 0.07187 1.00000
  Pr9 Pr 0.50000 0.00000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.62405 0.10747 0.48342 1.00000
  Sn2 Sn 0.37595 0.89253 0.51658 1.00000
  Sn3 Sn 0.12405 0.64062 0.51658 1.00000
  Sn4 Sn 0.87595 0.35938 0.48342 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.25000 0.21715 0.96715 1.00000
  N4 N 0.75000 0.78285 0.03285 1.00000
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