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Pr3Y2Cd3

Alexandria ALEX

Alex-ID: agm005577652 · Space group: Immm (#71)

Basic Information

Formula
Pr3Y2Cd3
Alex-ID
agm005577652
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
240.39
ų
Cell a
3.8039
Å
Cell b
5.5629
Å
Cell c
11.8492
Å
α angle
103.58
°
β angle
99.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y2Cd3
Pr
3.00 · 37.5%
Y
2.00 · 25.0%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.2331
eV/atom
Corrected total energy
-31.9136
eV
Raw total energy
-31.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.1616
Total magnetisation
0.2634
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

YCd Pr PrCd

Computed at

2023-06-06 09:02:22.329865

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: agm005577652).

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 agm005577652
data_agm005577652
_cell_length_a     3.80389
_cell_length_b     5.56292
_cell_length_c     11.84922
_cell_angle_alpha  103.57619
_cell_angle_beta   99.23662
_cell_angle_gamma  90.00000
_cell_volume       240.38645
_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 0.37638 0.37638 0.75276 1.00000
  Pr2 Pr 0.62362 0.62362 0.24724 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.26573 0.76573 0.53145 1.00000
  Y2 Y 0.73427 0.23427 0.46855 1.00000
  Cd1 Cd 0.87869 0.87869 0.75738 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.12131 0.12131 0.24262 1.00000
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