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Pr2Sm8Sc3

Alexandria ALEX

Alex-ID: agm005606182 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm8Sc3
Alex-ID
agm005606182
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.77
ų
Cell a
5.9884
Å
Cell b
8.7953
Å
Cell c
8.7953
Å
α angle
81.28
°
β angle
72.59
°
γ angle
72.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm8Sc3
Pr
2.00 · 15.4%
Sm
8.00 · 61.5%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1887
eV/atom
Formation energy
0.1857
eV/atom
Corrected total energy
-63.9364
eV
Raw total energy
-63.9364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_237_spg12

Decomposition

PrSm4 Sc

Computed at

2023-06-16 09:06:38.939068

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: agm005606182).

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 agm005606182
data_agm005606182
_cell_length_a     5.98840
_cell_length_b     8.79525
_cell_length_c     8.79525
_cell_angle_alpha  81.28121
_cell_angle_beta   72.58686
_cell_angle_gamma  72.58690
_cell_volume       420.77500
_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 0.33841 0.31655 0.31655 1.00000
  Pr2 Pr 0.66159 0.68345 0.68345 1.00000
  Sm1 Sm 0.22815 0.58286 0.58286 1.00000
  Sm2 Sm 0.77185 0.41714 0.41714 1.00000
  Sm3 Sm 0.88888 0.13575 0.13575 1.00000
  Sm4 Sm 0.11112 0.86425 0.86425 1.00000
  Sm5 Sm 0.64813 0.61205 0.08052 1.00000
  Sm6 Sm 0.64813 0.08052 0.61205 1.00000
  Sm7 Sm 0.35187 0.91948 0.38795 1.00000
  Sm8 Sm 0.35187 0.38795 0.91948 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 1.00000 0.26186 0.73814 1.00000
  Sc3 Sc 0.00000 0.73814 0.26186 1.00000
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