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Pr3(NiAg)2

Alexandria ALEX

Alex-ID: agm010119210 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr3(NiAg)2
Alex-ID
agm010119210
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
164.92
ų
Cell a
11.1817
Å
Cell b
11.1817
Å
Cell c
3.8314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NiAg)2
Pr
3.00 · 42.9%
Ni
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.2907
eV/atom
Corrected total energy
-33.6572
eV
Raw total energy
-33.6572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5826
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C3_1640_spg2

Decomposition

Pr2Ni2Ag PrAg

Computed at

2024-04-22 19:07:53.912740

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: agm010119210).

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 agm010119210
data_agm010119210
_cell_length_a     11.18166
_cell_length_b     11.18166
_cell_length_c     3.83136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.86249
_cell_volume       164.91872
_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 0.17327 0.82673 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.82673 0.17327 0.00000 1.00000
  Ni1 Ni 0.28162 0.71838 0.50000 1.00000
  Ni2 Ni 0.71838 0.28162 0.50000 1.00000
  Ag1 Ag 0.41426 0.58574 0.50000 1.00000
  Ag2 Ag 0.58574 0.41426 0.50000 1.00000
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