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Pr(NdAg)3

Alexandria ALEX

Alex-ID: agm005991776 · Space group: Cmmm (#65)

Basic Information

Formula
Pr(NdAg)3
Alex-ID
agm005991776
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
407.01
ų
Cell a
7.4498
Å
Cell b
7.4498
Å
Cell c
7.3401
Å
α angle
89.93
°
β angle
89.93
°
γ angle
92.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NdAg)3
Pr
2.00 · 14.3%
Nd
6.00 · 42.9%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.1063
eV/atom
Corrected total energy
-56.7980
eV
Raw total energy
-56.7980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
15.4519
Total magnetisation
0.0063
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

NdAg Pr

Computed at

2023-08-04 15:55:32.819244

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: agm005991776).

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 agm005991776
data_agm005991776
_cell_length_a     7.44984
_cell_length_b     7.44984
_cell_length_c     7.34007
_cell_angle_alpha  89.93464
_cell_angle_beta   89.93464
_cell_angle_gamma  92.43303
_cell_volume       407.00660
_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 0.31630 0.31630 0.99827 1.00000
  Pr2 Pr 0.68370 0.68370 0.00173 1.00000
  Nd1 Nd 0.25741 0.25741 0.49824 1.00000
  Nd2 Nd 0.26972 0.73028 0.50000 1.00000
  Nd3 Nd 0.73028 0.26972 0.50000 1.00000
  Nd4 Nd 0.19529 0.80471 1.00000 1.00000
  Nd5 Nd 0.80471 0.19529 0.00000 1.00000
  Nd6 Nd 0.74259 0.74259 0.50176 1.00000
  Ag1 Ag 0.00068 0.00068 0.70189 1.00000
  Ag2 Ag 0.50023 0.00024 0.24609 1.00000
  Ag3 Ag 0.00024 0.50023 0.24609 1.00000
  Ag4 Ag 0.49977 0.99976 0.75391 1.00000
  Ag5 Ag 0.99976 0.49977 0.75391 1.00000
  Ag6 Ag 0.99932 0.99932 0.29811 1.00000
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