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Pr4Sm5

Alexandria ALEX

Alex-ID: agm005536764 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr4Sm5
Alex-ID
agm005536764
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
314.16
ų
Cell a
5.1905
Å
Cell b
8.2013
Å
Cell c
8.2013
Å
α angle
84.25
°
β angle
71.55
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm5
Pr
4.00 · 44.4%
Sm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-42.5798
eV
Raw total energy
-42.5798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

PrSm4 Pr

Computed at

2023-05-28 07:58:31.781752

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: agm005536764).

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 agm005536764
data_agm005536764
_cell_length_a     5.19053
_cell_length_b     8.20129
_cell_length_c     8.20129
_cell_angle_alpha  84.25288
_cell_angle_beta   71.55188
_cell_angle_gamma  71.55188
_cell_volume       314.16042
_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 0.00000 0.66863 0.33137 1.00000
  Pr2 Pr 1.00000 0.33137 0.66863 1.00000
  Pr3 Pr 0.66863 0.33137 0.33137 1.00000
  Pr4 Pr 0.33137 0.66863 0.66863 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.66619 0.00000 0.66762 1.00000
  Sm3 Sm 0.66619 0.66762 0.00000 1.00000
  Sm4 Sm 0.33381 0.33238 0.00000 1.00000
  Sm5 Sm 0.33381 0.00000 0.33238 1.00000
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