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PrZnCd2

Alexandria ALEX

Alex-ID: agm005651724 · Space group: F-43m (#216)

Basic Information

Formula
PrZnCd2
Alex-ID
agm005651724
Elements
3
Sites
4
Space group
F-43m (#216)
Crystal system
cubic
Volume
92.47
ų
Cell a
5.0737
Å
Cell b
5.0737
Å
Cell c
5.0768
Å
α angle
90.04
°
β angle
119.97
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZnCd2
Pr
1.00 · 25.0%
Zn
1.00 · 25.0%
Cd
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.2869
eV/atom
Corrected total energy
-9.0567
eV
Raw total energy
-9.0567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3_spg225

Decomposition

PrCd3 PrZn2Cd

Computed at

2023-07-13 18:16:58.737578

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: agm005651724).

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 agm005651724
data_agm005651724
_cell_length_a     5.07367
_cell_length_b     5.07367
_cell_length_c     5.07678
_cell_angle_alpha  90.04266
_cell_angle_beta   119.97093
_cell_angle_gamma  119.95956
_cell_volume       92.47238
_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 0.12495 0.31249 0.43744 1.00000
  Zn1 Zn 0.62482 0.56245 0.18726 1.00000
  Cd1 Cd 0.12500 0.81252 0.93751 1.00000
  Cd2 Cd 0.62524 0.06254 0.68778 1.00000
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