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PrSm4Sc

Alexandria ALEX

Alex-ID: agm005753286 · Space group: C2/m (#12)

Basic Information

Formula
PrSm4Sc
Alex-ID
agm005753286
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.67
ų
Cell a
6.2150
Å
Cell b
6.2137
Å
Cell c
6.1870
Å
α angle
99.65
°
β angle
80.39
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm4Sc
Pr
1.00 · 16.7%
Sm
4.00 · 66.7%
Sc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
0.0408
eV/atom
Corrected total energy
-29.7650
eV
Raw total energy
-29.7650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
8.2374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1911_spg12

Decomposition

PrSm4 Sc

Computed at

2023-08-05 03:50:01.712894

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: agm005753286).

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 agm005753286
data_agm005753286
_cell_length_a     6.21497
_cell_length_b     6.21372
_cell_length_c     6.18699
_cell_angle_alpha  99.64707
_cell_angle_beta   80.39182
_cell_angle_gamma  59.85950
_cell_volume       194.67159
_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 0.50000 1.00000
  Sm1 Sm 0.33270 0.33305 0.99990 1.00000
  Sm2 Sm 0.66730 0.66695 0.00010 1.00000
  Sm3 Sm 0.83653 0.83669 0.50036 1.00000
  Sm4 Sm 0.16347 0.16331 0.49964 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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