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Pr4Sm5Sc2

Alexandria ALEX

Alex-ID: agm005643202 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Sm5Sc2
Alex-ID
agm005643202
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.26
ų
Cell a
3.5421
Å
Cell b
8.7070
Å
Cell c
12.1079
Å
α angle
94.47
°
β angle
98.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm5Sc2
Pr
4.00 · 36.4%
Sm
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
0.1177
eV/atom
Corrected total energy
-54.1219
eV
Raw total energy
-54.1219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

Pr PrSm4 Sc

Computed at

2023-06-22 13:15:58.310872

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: agm005643202).

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 agm005643202
data_agm005643202
_cell_length_a     3.54212
_cell_length_b     8.70696
_cell_length_c     12.10793
_cell_angle_alpha  94.46614
_cell_angle_beta   98.41118
_cell_angle_gamma  90.00009
_cell_volume       368.25904
_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 0.27443 0.17666 0.54886 1.00000
  Pr2 Pr 0.96120 0.65159 0.92241 1.00000
  Pr3 Pr 0.72557 0.82334 0.45114 1.00000
  Pr4 Pr 0.03880 0.34841 0.07759 1.00000
  Sm1 Sm 0.81825 0.52331 0.63650 1.00000
  Sm2 Sm 0.18175 0.47669 0.36350 1.00000
  Sm3 Sm 0.87094 0.96186 0.74188 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  Sm5 Sm 0.12906 0.03814 0.25812 1.00000
  Sc1 Sc 0.41254 0.30190 0.82508 1.00000
  Sc2 Sc 0.58746 0.69810 0.17492 1.00000
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