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Pr4Zn3Ag5

Alexandria ALEX

Alex-ID: agm028166329 · Space group: Pm (#6)

Basic Information

Formula
Pr4Zn3Ag5
Alex-ID
agm028166329
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
278.61
ų
Cell a
7.0788
Å
Cell b
4.7573
Å
Cell c
8.2732
Å
α angle
90.00
°
β angle
90.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Zn3Ag5
Pr
4.00 · 33.3%
Zn
3.00 · 25.0%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3025
eV/atom
Corrected total energy
-40.8562
eV
Raw total energy
-40.8562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_24_spg6

Decomposition

Pr4Zn3Ag5

Computed at

2025-02-03 10:57:13

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: agm028166329).

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 agm028166329
data_agm028166329
_cell_length_a     7.07884
_cell_length_b     4.75735
_cell_length_c     8.27317
_cell_angle_alpha  90.00000
_cell_angle_beta   90.07259
_cell_angle_gamma  90.00000
_cell_volume       278.61131
_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 0.49631 0.00000 0.77010 1.00000
  Pr2 Pr 0.00158 0.00000 0.72972 1.00000
  Pr3 Pr 0.50114 0.50000 0.23085 1.00000
  Pr4 Pr 0.00294 0.50000 0.27006 1.00000
  Zn1 Zn 0.28062 0.00000 0.41705 1.00000
  Zn2 Zn 0.22141 0.50000 0.91731 1.00000
  Zn3 Zn 0.71772 0.50000 0.58047 1.00000
  Ag1 Ag 0.22798 0.00000 0.08499 1.00000
  Ag2 Ag 0.72167 0.00000 0.42463 1.00000
  Ag3 Ag 0.77427 0.50000 0.90458 1.00000
  Ag4 Ag 0.27638 0.50000 0.58374 1.00000
  Ag5 Ag 0.77799 0.00000 0.08650 1.00000
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