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Pr6ZnCd

Alexandria ALEX

Alex-ID: agm003765026 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr6ZnCd
Alex-ID
agm003765026
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
252.71
ų
Cell a
9.2620
Å
Cell b
8.6471
Å
Cell c
6.3271
Å
α angle
47.07
°
β angle
43.08
°
γ angle
57.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6ZnCd
Pr
6.00 · 75.0%
Zn
1.00 · 12.5%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.0516
eV/atom
Corrected total energy
-31.3184
eV
Raw total energy
-31.3184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
8.2255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_251_spg166

Decomposition

Pr2ZnCd Pr

Computed at

2022-04-20 08:13:07.592395

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: agm003765026).

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 agm003765026
data_agm003765026
_cell_length_a     9.26202
_cell_length_b     8.64707
_cell_length_c     6.32708
_cell_angle_alpha  47.07080
_cell_angle_beta   43.07548
_cell_angle_gamma  57.70558
_cell_volume       252.71116
_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 0.03572 0.43897 0.76754 1.00000
  Pr2 Pr 0.75721 0.96257 0.72067 1.00000
  Pr3 Pr 0.56065 0.24266 0.16289 1.00000
  Pr4 Pr 0.24279 0.03743 0.27933 1.00000
  Pr5 Pr 0.96428 0.56103 0.23246 1.00000
  Pr6 Pr 0.43935 0.75734 0.83711 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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