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Pr4SmAl4

Alexandria ALEX

Alex-ID: agm003595035 · Space group: P4_2/n (#86)

Basic Information

Formula
Pr4SmAl4
Alex-ID
agm003595035
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
493.35
ų
Cell a
6.1248
Å
Cell b
8.9750
Å
Cell c
8.9750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SmAl4
Pr
8.00 · 44.4%
Sm
2.00 · 11.1%
Al
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2065
eV/atom
Formation energy
-0.1377
eV/atom
Corrected total energy
-80.1623
eV
Raw total energy
-80.1623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
16.9599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_205_spg86

Decomposition

SmAl Pr PrAl

Computed at

2022-04-04 14:16:45.586780

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: agm003595035).

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 agm003595035
data_agm003595035
_cell_length_a     6.12480
_cell_length_b     8.97498
_cell_length_c     8.97498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.35429
_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 0.37888 0.42613 0.82788 1.00000
  Pr2 Pr 0.87888 0.67212 0.92613 1.00000
  Pr3 Pr 0.37888 0.57387 0.17212 1.00000
  Pr4 Pr 0.12112 0.07387 0.67212 1.00000
  Pr5 Pr 0.62112 0.82788 0.57387 1.00000
  Pr6 Pr 0.12112 0.92613 0.32788 1.00000
  Pr7 Pr 0.87888 0.32788 0.07387 1.00000
  Pr8 Pr 0.62112 0.17212 0.42613 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.59886 0.91031 0.18704 1.00000
  Al2 Al 0.59886 0.08969 0.81296 1.00000
  Al3 Al 0.09886 0.68704 0.58969 1.00000
  Al4 Al 0.90114 0.41031 0.68704 1.00000
  Al5 Al 0.90114 0.58969 0.31296 1.00000
  Al6 Al 0.40114 0.18704 0.08969 1.00000
  Al7 Al 0.40114 0.81296 0.91031 1.00000
  Al8 Al 0.09886 0.31296 0.41031 1.00000
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