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Pr(ZnAg3)3

Alexandria ALEX

Alex-ID: agm006018352 · Space group: C2/m (#12)

Basic Information

Formula
Pr(ZnAg3)3
Alex-ID
agm006018352
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.32
ų
Cell a
5.3314
Å
Cell b
7.1145
Å
Cell c
7.2346
Å
α angle
83.14
°
β angle
68.38
°
γ angle
71.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(ZnAg3)3
Pr
1.00 · 7.7%
Zn
3.00 · 23.1%
Ag
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.1184
eV/atom
Corrected total energy
-35.8187
eV
Raw total energy
-35.8187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
5.1297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Pr(ZnAg2)4 Pr14Ag51 Ag

Computed at

2023-08-10 08:38:16.124937

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: agm006018352).

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 agm006018352
data_agm006018352
_cell_length_a     5.33141
_cell_length_b     7.11455
_cell_length_c     7.23455
_cell_angle_alpha  83.13743
_cell_angle_beta   68.37881
_cell_angle_gamma  71.07783
_cell_volume       241.31751
_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 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.70074 0.78548 0.78120 1.00000
  Ag2 Ag 0.29926 0.21452 0.21880 1.00000
  Ag3 Ag 0.51806 0.21452 0.78120 1.00000
  Ag4 Ag 0.48194 0.78548 0.21880 1.00000
  Ag5 Ag 0.66809 0.34401 0.35748 1.00000
  Ag6 Ag 0.33191 0.65599 0.64252 1.00000
  Ag7 Ag 0.97443 0.65599 0.35748 1.00000
  Ag8 Ag 0.02557 0.34401 0.64252 1.00000
  Ag9 Ag 0.00000 0.50000 0.00000 1.00000
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