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PrSm2Sc

Alexandria ALEX

Alex-ID: agm003615519 · Space group: P2_1/m (#11)

Basic Information

Formula
PrSm2Sc
Alex-ID
agm003615519
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
256.21
ų
Cell a
3.5889
Å
Cell b
13.0641
Å
Cell c
6.2130
Å
α angle
118.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2Sc
Pr
2.00 · 25.0%
Sm
4.00 · 50.0%
Sc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
0.0648
eV/atom
Corrected total energy
-40.6070
eV
Raw total energy
-40.6070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
11.9131
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC2_3075_spg7

Decomposition

Pr PrSm4 Sc

Computed at

2022-04-29 17:24:00.907939

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: agm003615519).

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 agm003615519
data_agm003615519
_cell_length_a     3.58894
_cell_length_b     13.06412
_cell_length_c     6.21304
_cell_angle_alpha  118.41361
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.21476
_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 0.25000 0.73876 0.65572 1.00000
  Pr2 Pr 0.75000 0.26124 0.34428 1.00000
  Sm1 Sm 0.75000 0.73879 0.15663 1.00000
  Sm2 Sm 0.25000 0.99930 0.25001 1.00000
  Sm3 Sm 0.75000 0.00070 0.74999 1.00000
  Sm4 Sm 0.25000 0.26121 0.84337 1.00000
  Sc1 Sc 0.25000 0.50072 0.75305 1.00000
  Sc2 Sc 0.75000 0.49928 0.24695 1.00000
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