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Pr(NdAg)3

Alexandria ALEX

Alex-ID: agm003545014 · Space group: C2/m (#12)

Basic Information

Formula
Pr(NdAg)3
Alex-ID
agm003545014
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.79
ų
Cell a
7.5613
Å
Cell b
7.5613
Å
Cell c
7.1692
Å
α angle
90.40
°
β angle
90.40
°
γ angle
94.13
°

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
0.1109
eV/atom
Formation energy
-0.1084
eV/atom
Corrected total energy
-56.8270
eV
Raw total energy
-56.8270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
13.5340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

NdAg Pr

Computed at

2022-03-23 08:02:25.154187

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: agm003545014).

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 agm003545014
data_agm003545014
_cell_length_a     7.56127
_cell_length_b     7.56127
_cell_length_c     7.16918
_cell_angle_alpha  90.40113
_cell_angle_beta   90.40113
_cell_angle_gamma  94.13234
_cell_volume       408.79464
_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 0.74335 0.74335 0.85613 1.00000
  Pr2 Pr 0.25665 0.25665 0.14387 1.00000
  Nd1 Nd 0.63322 0.63322 0.36249 1.00000
  Nd2 Nd 0.18065 0.81935 0.50000 1.00000
  Nd3 Nd 0.81935 0.18065 0.50000 1.00000
  Nd4 Nd 0.26457 0.73543 0.00000 1.00000
  Nd5 Nd 0.73543 0.26457 0.00000 1.00000
  Nd6 Nd 0.36678 0.36678 0.63751 1.00000
  Ag1 Ag 0.93078 0.93078 0.18390 1.00000
  Ag2 Ag 0.00360 0.47905 0.73263 1.00000
  Ag3 Ag 0.47905 0.00360 0.73263 1.00000
  Ag4 Ag 0.99640 0.52095 0.26737 1.00000
  Ag5 Ag 0.52095 0.99640 0.26737 1.00000
  Ag6 Ag 0.06922 0.06922 0.81610 1.00000
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