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Pr4Sm2Sc

Alexandria ALEX

Alex-ID: agm017336165 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr4Sm2Sc
Alex-ID
agm017336165
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
236.79
ų
Cell a
17.9489
Å
Cell b
17.9489
Å
Cell c
17.9489
Å
α angle
168.32
°
β angle
168.32
°
γ angle
16.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm2Sc
Pr
4.00 · 57.1%
Sm
2.00 · 28.6%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
0.0373
eV/atom
Corrected total energy
-34.6532
eV
Raw total energy
-34.6532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0639
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

Pr PrSm4 Sc

Computed at

2025-06-27 20:55:30

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: agm017336165).

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 agm017336165
data_agm017336165
_cell_length_a     17.94894
_cell_length_b     17.94894
_cell_length_c     17.94894
_cell_angle_alpha  168.32461
_cell_angle_beta   168.32461
_cell_angle_gamma  16.54032
_cell_volume       236.79385
_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 0.06542 0.06542 0.00000 1.00000
  Pr2 Pr 0.93458 0.93458 0.00000 1.00000
  Pr3 Pr 0.35977 0.35977 0.00000 1.00000
  Pr4 Pr 0.64023 0.64023 0.00000 1.00000
  Sm1 Sm 0.21427 0.21427 0.00000 1.00000
  Sm2 Sm 0.78573 0.78573 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
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