Navigation

HEAS Data Platform · Materials Science Database

PrSm4Y2Sc

Alexandria ALEX

Alex-ID: agm004855348 · Space group: P4/mmm (#123)

Basic Information

Formula
PrSm4Y2Sc
Alex-ID
agm004855348
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
259.07
ų
Cell a
5.0631
Å
Cell b
11.3143
Å
Cell c
5.0542
Å
α angle
63.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm4Y2Sc
Pr
1.00 · 12.5%
Sm
4.00 · 50.0%
Y
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
0.0308
eV/atom
Corrected total energy
-42.6892
eV
Raw total energy
-42.6892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
11.7359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Sm2Y PrSmY4 PrSm4 Sc

Computed at

2023-01-29 06:44:10.395839

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: agm004855348).

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 agm004855348
data_agm004855348
_cell_length_a     5.06312
_cell_length_b     11.31431
_cell_length_c     5.05419
_cell_angle_alpha  63.48145
_cell_angle_beta   89.99997
_cell_angle_gamma  89.99993
_cell_volume       259.07107
_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 1.00000 1.00000
  Sm1 Sm 0.00000 0.74665 0.75289 1.00000
  Sm2 Sm 1.00000 0.25335 0.24710 1.00000
  Sm3 Sm 0.50000 0.74691 0.25244 1.00000
  Sm4 Sm 0.50000 0.25309 0.74756 1.00000
  Y1 Y 0.00000 0.00000 1.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
Get direct link