Navigation

HEAS Data Platform · Materials Science Database

PrSc5

Alexandria ALEX

Alex-ID: agm005546426 · Space group: Cm (#8)

Basic Information

Formula
PrSc5
Alex-ID
agm005546426
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
157.82
ų
Cell a
3.3994
Å
Cell b
6.2845
Å
Cell c
8.9351
Å
α angle
59.37
°
β angle
79.03
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSc5
Pr
1.00 · 16.7%
Sc
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
0.0357
eV/atom
Corrected total energy
-36.2276
eV
Raw total energy
-36.2276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0492
eV
DOS at Fermi level
10.7336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Sc Pr

Computed at

2023-05-29 06:42:14.235921

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: agm005546426).

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 agm005546426
data_agm005546426
_cell_length_a     3.39938
_cell_length_b     6.28452
_cell_length_c     8.93515
_cell_angle_alpha  59.37467
_cell_angle_beta   79.03408
_cell_angle_gamma  74.30856
_cell_volume       157.82161
_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 0.28080 0.50085 0.93755 1.00000
  Sc1 Sc 0.00260 0.98378 0.01101 1.00000
  Sc2 Sc 0.33333 0.99464 0.33870 1.00000
  Sc3 Sc 0.66060 0.02065 0.65814 1.00000
  Sc4 Sc 0.60820 0.49670 0.28689 1.00000
  Sc5 Sc 0.94779 0.50337 0.60104 1.00000
Get direct link