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Pr2Al3Cd

Alexandria ALEX

Alex-ID: agm014126350 · Space group: Imm2 (#44)

Basic Information

Formula
Pr2Al3Cd
Alex-ID
agm014126350
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
146.34
ų
Cell a
6.0617
Å
Cell b
6.0617
Å
Cell c
6.0617
Å
α angle
134.45
°
β angle
101.58
°
γ angle
95.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al3Cd
Pr
2.00 · 33.3%
Al
3.00 · 50.0%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.4168
eV/atom
Corrected total energy
-24.2291
eV
Raw total energy
-24.2291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

PrCd2 PrAl2

Computed at

2025-04-13 14:51:48

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: agm014126350).

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 agm014126350
data_agm014126350
_cell_length_a     6.06169
_cell_length_b     6.06169
_cell_length_c     6.06169
_cell_angle_alpha  134.45077
_cell_angle_beta   101.57928
_cell_angle_gamma  95.68045
_cell_volume       146.33850
_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 0.24841 0.49985 0.74856 1.00000
  Pr2 Pr 0.75130 0.49985 0.25144 1.00000
  Al1 Al 0.82644 0.82644 0.00000 1.00000
  Al2 Al 0.34092 0.84092 0.50000 1.00000
  Al3 Al 0.66638 0.16638 0.50000 1.00000
  Cd1 Cd 0.16641 0.16641 0.00000 1.00000
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