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Pr3(Sm2Cd)2

Alexandria ALEX

Alex-ID: agm003332575 · Space group: C2/c (#15)

Basic Information

Formula
Pr3(Sm2Cd)2
Alex-ID
agm003332575
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
578.61
ų
Cell a
6.5641
Å
Cell b
9.6793
Å
Cell c
9.6793
Å
α angle
79.00
°
β angle
77.29
°
γ angle
77.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Sm2Cd)2
Pr
6.00 · 33.3%
Sm
8.00 · 44.4%
Cd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.0460
eV/atom
Corrected total energy
-71.0148
eV
Raw total energy
-71.0148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
24.8064
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_369_spg15

Decomposition

PrSmCd PrSm4 Pr

Computed at

2022-01-27 02:17:46.527318

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: agm003332575).

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 agm003332575
data_agm003332575
_cell_length_a     6.56407
_cell_length_b     9.67926
_cell_length_c     9.67926
_cell_angle_alpha  79.00378
_cell_angle_beta   77.28646
_cell_angle_gamma  77.28646
_cell_volume       578.60750
_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 0.04225 0.06028 0.16017 1.00000
  Pr2 Pr 0.45775 0.83983 0.93972 1.00000
  Pr3 Pr 0.95775 0.93972 0.83983 1.00000
  Pr4 Pr 0.54225 0.16017 0.06028 1.00000
  Pr5 Pr 0.25000 0.52211 0.47789 1.00000
  Pr6 Pr 0.75000 0.47789 0.52211 1.00000
  Sm1 Sm 0.48918 0.83585 0.29723 1.00000
  Sm2 Sm 0.01082 0.70277 0.16415 1.00000
  Sm3 Sm 0.51082 0.16415 0.70277 1.00000
  Sm4 Sm 0.98918 0.29723 0.83585 1.00000
  Sm5 Sm 0.16187 0.13138 0.48720 1.00000
  Sm6 Sm 0.33813 0.51280 0.86862 1.00000
  Sm7 Sm 0.83813 0.86862 0.51280 1.00000
  Sm8 Sm 0.66187 0.48720 0.13138 1.00000
  Cd1 Cd 0.64032 0.20692 0.37229 1.00000
  Cd2 Cd 0.85968 0.62771 0.79309 1.00000
  Cd3 Cd 0.35968 0.79308 0.62771 1.00000
  Cd4 Cd 0.14032 0.37229 0.20691 1.00000
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