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PrScCd

Alexandria ALEX

Alex-ID: agm017105710 · Space group: P4mm (#99)

Basic Information

Formula
PrScCd
Alex-ID
agm017105710
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
161.24
ų
Cell a
3.5724
Å
Cell b
3.5724
Å
Cell c
12.6340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrScCd
Pr
2.00 · 33.3%
Sc
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.1665
eV/atom
Corrected total energy
-25.0773
eV
Raw total energy
-25.0773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
8.1273
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

ABC_370_spg63

Decomposition

Sc PrCd

Computed at

2025-04-16 17:42:55

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: agm017105710).

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 agm017105710
data_agm017105710
_cell_length_a     3.57240
_cell_length_b     3.57240
_cell_length_c     12.63401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.23579
_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 0.50000 0.50000 0.17347 1.00000
  Pr2 Pr 0.00000 0.00000 0.39443 1.00000
  Sc1 Sc 0.00000 0.00000 0.70660 1.00000
  Sc2 Sc 0.00000 0.00000 0.98403 1.00000
  Cd1 Cd 0.50000 0.50000 0.84548 1.00000
  Cd2 Cd 0.50000 0.50000 0.57134 1.00000
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