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Pr3(SmSc)4

Alexandria ALEX

Alex-ID: agm009201272 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3(SmSc)4
Alex-ID
agm009201272
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
343.01
ų
Cell a
17.6613
Å
Cell b
17.6613
Å
Cell c
3.5291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(SmSc)4
Pr
3.00 · 27.3%
Sm
4.00 · 36.4%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
0.0667
eV/atom
Corrected total energy
-57.8379
eV
Raw total energy
-57.8379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3039
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Pr PrSm4 Sc

Computed at

2024-06-24 11:17:39.581213

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: agm009201272).

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 agm009201272
data_agm009201272
_cell_length_a     17.66126
_cell_length_b     17.66126
_cell_length_c     3.52911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.84437
_cell_volume       343.00846
_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 0.86835 0.13165 0.00000 1.00000
  Pr2 Pr 0.13165 0.86835 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.95339 0.04661 0.50000 1.00000
  Sm2 Sm 0.04661 0.95339 0.50000 1.00000
  Sm3 Sm 0.69313 0.30687 0.00000 1.00000
  Sm4 Sm 0.30687 0.69313 0.00000 1.00000
  Sc1 Sc 0.40073 0.59927 0.50000 1.00000
  Sc2 Sc 0.22372 0.77628 0.50000 1.00000
  Sc3 Sc 0.77628 0.22372 0.50000 1.00000
  Sc4 Sc 0.59927 0.40073 0.50000 1.00000
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