Navigation

HEAS Data Platform · Materials Science Database

Pr6Sc2N

Alexandria ALEX

Alex-ID: agm097429074 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr6Sc2N
Alex-ID
agm097429074
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
268.76
ų
Cell a
5.1353
Å
Cell b
5.1353
Å
Cell c
10.1912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Sc2N
Pr
6.00 · 66.7%
Sc
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1978
eV/atom
Formation energy
-0.2785
eV/atom
Corrected total energy
-51.8261
eV
Raw total energy
-51.8261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Sc6N5 Pr Sc

Computed at

2025-04-07 03:31:31

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: agm097429074).

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 agm097429074
data_agm097429074
_cell_length_a     5.13533
_cell_length_b     5.13533
_cell_length_c     10.19120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.75779
_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 0.00000 0.00000 0.75873 1.00000
  Pr2 Pr 0.00000 0.00000 0.24127 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.00000 0.50000 0.00000 1.00000
  Pr6 Pr 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.73877 1.00000
  Sc2 Sc 0.50000 0.50000 0.26123 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
Get direct link