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Pr(ScCd3)2

Alexandria ALEX

Alex-ID: agm005604164 · Space group: P6/mmm (#191)

Basic Information

Formula
Pr(ScCd3)2
Alex-ID
agm005604164
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
211.42
ų
Cell a
3.3022
Å
Cell b
8.5981
Å
Cell c
8.5981
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(ScCd3)2
Pr
1.00 · 11.1%
Sc
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.2429
eV/atom
Corrected total energy
-25.1746
eV
Raw total energy
-25.1746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9778
Total magnetisation
0.1353
μB

Additional Information

Prototype ID

AB2C6_650_spg65

Decomposition

PrCd3 Pr11Cd45 ScCd

Computed at

2023-07-09 07:59:12.840610

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: agm005604164).

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 agm005604164
data_agm005604164
_cell_length_a     3.30224
_cell_length_b     8.59809
_cell_length_c     8.59809
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.41892
_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 1.00000 1.00000
  Sc1 Sc 0.00000 0.33333 0.66667 1.00000
  Sc2 Sc 1.00000 0.66667 0.33333 1.00000
  Cd1 Cd 0.50000 0.33934 0.33934 1.00000
  Cd2 Cd 0.50000 0.66066 0.66066 1.00000
  Cd3 Cd 0.50000 1.00000 0.66066 1.00000
  Cd4 Cd 0.50000 0.66066 1.00000 1.00000
  Cd5 Cd 0.50000 0.33934 1.00000 1.00000
  Cd6 Cd 0.50000 0.00000 0.33934 1.00000
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