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Pr(SmCd3)2

Alexandria ALEX

Alex-ID: agm016853005 · Space group: R-3m (#166)

Basic Information

Formula
Pr(SmCd3)2
Alex-ID
agm016853005
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
230.66
ų
Cell a
6.1351
Å
Cell b
6.1351
Å
Cell c
6.1351
Å
α angle
91.55
°
β angle
91.55
°
γ angle
91.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(SmCd3)2
Pr
1.00 · 11.1%
Sm
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.3325
eV/atom
Corrected total energy
-22.7645
eV
Raw total energy
-22.7645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4481
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C6_343_spg12

Decomposition

PrCd2 SmCd2

Computed at

2024-11-01 16:19:22.496994

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: agm016853005).

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 agm016853005
data_agm016853005
_cell_length_a     6.13506
_cell_length_b     6.13506
_cell_length_c     6.13506
_cell_angle_alpha  91.54602
_cell_angle_beta   91.54602
_cell_angle_gamma  91.54602
_cell_volume       230.66027
_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 0.00000 1.00000
  Sm1 Sm 0.66733 0.66733 0.66733 1.00000
  Sm2 Sm 0.33267 0.33267 0.33267 1.00000
  Cd1 Cd 0.16767 0.50000 0.83233 1.00000
  Cd2 Cd 0.83233 0.16767 0.50000 1.00000
  Cd3 Cd 0.83233 0.50000 0.16767 1.00000
  Cd4 Cd 0.50000 0.16767 0.83233 1.00000
  Cd5 Cd 0.16767 0.83233 0.50000 1.00000
  Cd6 Cd 0.50000 0.83233 0.16767 1.00000
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