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Pr5SmCd3

Alexandria ALEX

Alex-ID: agm003567321 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pr5SmCd3
Alex-ID
agm003567321
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
561.73
ų
Cell a
7.1209
Å
Cell b
9.5441
Å
Cell c
9.5439
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmCd3
Pr
10.00 · 55.6%
Sm
2.00 · 11.1%
Cd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.1628
eV/atom
Corrected total energy
-65.7590
eV
Raw total energy
-65.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
20.3023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

PrSmCd Pr PrCd

Computed at

2022-03-24 19:36:04.395060

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: agm003567321).

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 agm003567321
data_agm003567321
_cell_length_a     7.12094
_cell_length_b     9.54411
_cell_length_c     9.54394
_cell_angle_alpha  120.00056
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       561.73107
_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 0.66670 0.33340 1.00000
  Pr2 Pr 0.50000 0.33330 0.66660 1.00000
  Pr3 Pr 0.00000 0.33330 0.66660 1.00000
  Pr4 Pr 0.50000 0.66670 0.33340 1.00000
  Pr5 Pr 0.75000 0.66485 0.66488 1.00000
  Pr6 Pr 0.75000 0.99996 0.33512 1.00000
  Pr7 Pr 0.75000 0.33516 1.00000 1.00000
  Pr8 Pr 0.25000 0.33515 0.33512 1.00000
  Pr9 Pr 0.25000 0.00004 0.66488 1.00000
  Pr10 Pr 0.25000 0.66484 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.75000 0.32892 0.32895 1.00000
  Cd2 Cd 0.75000 0.99997 0.67105 1.00000
  Cd3 Cd 0.75000 0.67108 0.00000 1.00000
  Cd4 Cd 0.25000 0.67108 0.67105 1.00000
  Cd5 Cd 0.25000 0.00003 0.32895 1.00000
  Cd6 Cd 0.25000 0.32892 1.00000 1.00000
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