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Pr3ZnAg3

Alexandria ALEX

Alex-ID: agm044763927 · Space group: Imm2 (#44)

Basic Information

Formula
Pr3ZnAg3
Alex-ID
agm044763927
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
180.07
ų
Cell a
10.5528
Å
Cell b
10.5528
Å
Cell c
3.7250
Å
α angle
79.84
°
β angle
100.16
°
γ angle
153.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ZnAg3
Pr
3.00 · 42.9%
Zn
1.00 · 14.3%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.2610
eV/atom
Corrected total energy
-26.0108
eV
Raw total energy
-26.0108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0664
eV
DOS at Fermi level
5.0894
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C3_582_spg8

Decomposition

Pr4Zn3Ag5 Pr3ZnAg2 PrAg2

Computed at

2025-06-06 11:12:35

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: agm044763927).

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 agm044763927
data_agm044763927
_cell_length_a     10.55280
_cell_length_b     10.55280
_cell_length_c     3.72500
_cell_angle_alpha  79.84260
_cell_angle_beta   100.15740
_cell_angle_gamma  153.80731
_cell_volume       180.07261
_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 0.69028 0.30972 0.19061 1.00000
  Pr2 Pr 0.30773 0.69227 0.80836 1.00000
  Pr3 Pr 0.00059 0.99941 0.00110 1.00000
  Zn1 Zn 0.56637 0.43363 0.56726 1.00000
  Ag1 Ag 0.85894 0.14106 0.35965 1.00000
  Ag2 Ag 0.13592 0.86408 0.63602 1.00000
  Ag3 Ag 0.43639 0.56361 0.43699 1.00000
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