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Pr4Sm5Mg

Alexandria ALEX

Alex-ID: agm006073328 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr4Sm5Mg
Alex-ID
agm006073328
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
337.77
ų
Cell a
3.6974
Å
Cell b
3.6974
Å
Cell c
24.7079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm5Mg
Pr
4.00 · 40.0%
Sm
5.00 · 50.0%
Mg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-44.3730
eV
Raw total energy
-44.3730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Pr2SmMg3 PrSm4 Pr

Computed at

2023-10-17 13:49:28

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: agm006073328).

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 agm006073328
data_agm006073328
_cell_length_a     3.69735
_cell_length_b     3.69735
_cell_length_c     24.70793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.76746
_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 0.00000 0.18742 1.00000
  Pr2 Pr 0.00000 0.00000 0.39597 1.00000
  Pr3 Pr 0.00000 1.00000 0.60403 1.00000
  Pr4 Pr 0.00000 1.00000 0.81258 1.00000
  Sm1 Sm 0.50000 0.50000 0.08509 1.00000
  Sm2 Sm 0.50000 0.50000 0.29171 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 0.70829 1.00000
  Sm5 Sm 0.50000 0.50000 0.91491 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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