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PrZn3Cd5

Alexandria ALEX

Alex-ID: agm072762010 · Space group: P6/mmm (#191)

Basic Information

Formula
PrZn3Cd5
Alex-ID
agm072762010
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
200.17
ų
Cell a
5.3293
Å
Cell b
5.3293
Å
Cell c
8.1383
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZn3Cd5
Pr
1.00 · 11.1%
Zn
3.00 · 33.3%
Cd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-0.0712
eV/atom
Corrected total energy
-13.8772
eV
Raw total energy
-13.8772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

PrCd11 Pr2Zn17 Pr11Cd45

Computed at

2024-09-24 23:47:36.880666

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: agm072762010).

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 agm072762010
data_agm072762010
_cell_length_a     5.32930
_cell_length_b     5.32930
_cell_length_c     8.13830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       200.17260
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.66667 0.33333 0.81079 1.00000
  Cd3 Cd 0.33333 0.66667 0.18921 1.00000
  Cd4 Cd 0.33333 0.66667 0.81079 1.00000
  Cd5 Cd 0.66667 0.33333 0.18921 1.00000
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