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Pr3(NiAg2)2

Alexandria ALEX

Alex-ID: agm005673879 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(NiAg2)2
Alex-ID
agm005673879
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.81
ų
Cell a
4.2454
Å
Cell b
6.1482
Å
Cell c
8.7440
Å
α angle
74.87
°
β angle
75.95
°
γ angle
69.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NiAg2)2
Pr
3.00 · 33.3%
Ni
2.00 · 22.2%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.2191
eV/atom
Corrected total energy
-39.2968
eV
Raw total energy
-39.2968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

PrNiAg PrAg2

Computed at

2023-06-27 16:16:35.495032

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: agm005673879).

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 agm005673879
data_agm005673879
_cell_length_a     4.24535
_cell_length_b     6.14822
_cell_length_c     8.74402
_cell_angle_alpha  74.86541
_cell_angle_beta   75.95065
_cell_angle_gamma  69.80291
_cell_volume       203.81245
_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 0.31175 0.74780 0.62870 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.68825 0.25220 0.37130 1.00000
  Ni1 Ni 0.39136 0.95045 0.26682 1.00000
  Ni2 Ni 0.60864 0.04955 0.73318 1.00000
  Ag1 Ag 0.26508 0.38336 0.08648 1.00000
  Ag2 Ag 0.73492 0.61664 0.91352 1.00000
  Ag3 Ag 0.01465 0.32225 0.64845 1.00000
  Ag4 Ag 0.98535 0.67775 0.35155 1.00000
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