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Pr3(ZnCd)4

Alexandria ALEX

Alex-ID: agm005706905 · Space group: Immm (#71)

Basic Information

Formula
Pr3(ZnCd)4
Alex-ID
agm005706905
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.47
ų
Cell a
4.4984
Å
Cell b
7.5979
Å
Cell c
8.7567
Å
α angle
115.71
°
β angle
104.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(ZnCd)4
Pr
3.00 · 27.3%
Zn
4.00 · 36.4%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.2671
eV/atom
Corrected total energy
-26.0970
eV
Raw total energy
-26.0970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.6724
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

PrZn2Cd PrCd2

Computed at

2023-06-29 23:35:33.033693

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: agm005706905).

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 agm005706905
data_agm005706905
_cell_length_a     4.49841
_cell_length_b     7.59792
_cell_length_c     8.75671
_cell_angle_alpha  115.71110
_cell_angle_beta   104.88351
_cell_angle_gamma  90.00000
_cell_volume       258.46988
_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 0.12522 0.12522 0.25045 1.00000
  Pr2 Pr 0.87478 0.87478 0.74955 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.22149 0.72149 0.44297 1.00000
  Zn2 Zn 0.77851 0.27851 0.55703 1.00000
  Zn3 Zn 0.50000 0.82501 1.00000 1.00000
  Zn4 Zn 0.50000 0.17499 0.00000 1.00000
  Cd1 Cd 0.33148 0.13781 0.66295 1.00000
  Cd2 Cd 0.66853 0.47486 0.33705 1.00000
  Cd3 Cd 0.66852 0.86219 0.33705 1.00000
  Cd4 Cd 0.33147 0.52514 0.66295 1.00000
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