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Pr2Sc2Cd3

Alexandria ALEX

Alex-ID: agm011761884 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Sc2Cd3
Alex-ID
agm011761884
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.10
ų
Cell a
14.3292
Å
Cell b
14.3292
Å
Cell c
14.3292
Å
α angle
165.55
°
β angle
165.55
°
γ angle
20.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sc2Cd3
Pr
2.00 · 28.6%
Sc
2.00 · 28.6%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.2310
eV/atom
Corrected total energy
-26.6189
eV
Raw total energy
-26.6189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
7.8672
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

Sc2Cd PrCd

Computed at

2025-04-19 05:21:42

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: agm011761884).

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 agm011761884
data_agm011761884
_cell_length_a     14.32918
_cell_length_b     14.32918
_cell_length_c     14.32918
_cell_angle_alpha  165.55309
_cell_angle_beta   165.55309
_cell_angle_gamma  20.48588
_cell_volume       183.10030
_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 0.29976 0.29976 0.00000 1.00000
  Pr2 Pr 0.70024 0.70024 0.00000 1.00000
  Sc1 Sc 0.43893 0.43893 0.00000 1.00000
  Sc2 Sc 0.56107 0.56107 0.00000 1.00000
  Cd1 Cd 0.12132 0.12132 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.87868 0.87868 0.00000 1.00000
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