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Pr2Sc3Cd

Alexandria ALEX

Alex-ID: agm034457001 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Sc3Cd
Alex-ID
agm034457001
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
164.88
ų
Cell a
8.8315
Å
Cell b
8.8315
Å
Cell c
3.6851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sc3Cd
Pr
2.00 · 33.3%
Sc
3.00 · 50.0%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-0.0159
eV/atom
Corrected total energy
-29.5814
eV
Raw total energy
-29.5814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5583
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_1109_spg44

Decomposition

Pr Sc PrCd

Computed at

2025-04-14 07:18:24

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: agm034457001).

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 agm034457001
data_agm034457001
_cell_length_a     8.83151
_cell_length_b     8.83151
_cell_length_c     3.68513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.99473
_cell_volume       164.88090
_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 0.82099 0.17901 0.00000 1.00000
  Pr2 Pr 0.17901 0.82099 0.00000 1.00000
  Sc1 Sc 0.36025 0.63975 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.63975 0.36025 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
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