Navigation

HEAS Data Platform · Materials Science Database

Pr6Sc

Alexandria ALEX

Alex-ID: agm005547294 · Space group: P4/nbm (#125)

Basic Information

Formula
Pr6Sc
Alex-ID
agm005547294
Elements
2
Sites
14
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
500.17
ų
Cell a
6.5814
Å
Cell b
6.5814
Å
Cell c
11.5473
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Sc
Pr
12.00 · 85.7%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2924
eV/atom
Formation energy
0.2924
eV/atom
Corrected total energy
-65.9764
eV
Raw total energy
-65.9764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.0476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_102_spg125

Decomposition

Sc Pr

Computed at

2023-05-29 09:35:04.516002

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: agm005547294).

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 agm005547294
data_agm005547294
_cell_length_a     6.58138
_cell_length_b     6.58138
_cell_length_c     11.54728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       500.16611
_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 0.50000 0.50000 0.13403 1.00000
  Pr2 Pr 0.00000 0.00000 0.13403 1.00000
  Pr3 Pr 0.00000 0.00000 0.86597 1.00000
  Pr4 Pr 0.50000 0.50000 0.86597 1.00000
  Pr5 Pr 0.83043 0.66957 0.36038 1.00000
  Pr6 Pr 0.33043 0.83043 0.36038 1.00000
  Pr7 Pr 0.66957 0.16957 0.36038 1.00000
  Pr8 Pr 0.16957 0.33043 0.36038 1.00000
  Pr9 Pr 0.66957 0.83043 0.63962 1.00000
  Pr10 Pr 0.16957 0.66957 0.63962 1.00000
  Pr11 Pr 0.83043 0.33043 0.63962 1.00000
  Pr12 Pr 0.33043 0.16957 0.63962 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
Get direct link