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Pr5Sm4

Alexandria ALEX

Alex-ID: agm007809556 · Space group: Immm (#71)

Basic Information

Formula
Pr5Sm4
Alex-ID
agm007809556
Elements
2
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
316.82
ų
Cell a
9.4082
Å
Cell b
9.4082
Å
Cell c
9.4082
Å
α angle
157.09
°
β angle
96.29
°
γ angle
88.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Sm4
Pr
5.00 · 55.6%
Sm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
0.0416
eV/atom
Corrected total energy
-42.4393
eV
Raw total energy
-42.4393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_81_spg139

Decomposition

PrSm4 Pr

Computed at

2024-04-23 19:11:34.763126

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: agm007809556).

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 agm007809556
data_agm007809556
_cell_length_a     9.40819
_cell_length_b     9.40819
_cell_length_c     9.40819
_cell_angle_alpha  157.09462
_cell_angle_beta   96.29107
_cell_angle_gamma  88.23913
_cell_volume       316.81627
_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 0.37124 0.37124 0.00000 1.00000
  Pr2 Pr 0.62876 0.62876 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.70753 0.00000 0.70753 1.00000
  Pr5 Pr 0.29247 0.00000 0.29247 1.00000
  Sm1 Sm 0.95639 0.31207 0.64432 1.00000
  Sm2 Sm 0.33225 0.68793 0.64432 1.00000
  Sm3 Sm 0.04361 0.68793 0.35568 1.00000
  Sm4 Sm 0.66775 0.31207 0.35568 1.00000
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