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Pr4NdAg5

Alexandria ALEX

Alex-ID: agm015200738 · Space group: C2/m (#12)

Basic Information

Formula
Pr4NdAg5
Alex-ID
agm015200738
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.09
ų
Cell a
8.4480
Å
Cell b
8.4480
Å
Cell c
6.5513
Å
α angle
74.93
°
β angle
74.93
°
γ angle
36.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4NdAg5
Pr
4.00 · 40.0%
Nd
1.00 · 10.0%
Ag
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.2443
eV/atom
Corrected total energy
-40.6076
eV
Raw total energy
-40.6076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
8.9762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

PrNd2Ag3 PrAg

Computed at

2024-11-14 00:46:51.966458

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: agm015200738).

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 agm015200738
data_agm015200738
_cell_length_a     8.44801
_cell_length_b     8.44801
_cell_length_c     6.55131
_cell_angle_alpha  74.93182
_cell_angle_beta   74.93182
_cell_angle_gamma  36.91621
_cell_volume       270.08531
_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 0.30019 0.30019 0.80100 1.00000
  Pr2 Pr 0.10024 0.10024 0.59944 1.00000
  Pr3 Pr 0.69981 0.69981 0.19900 1.00000
  Pr4 Pr 0.89976 0.89976 0.40056 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.69905 0.69905 0.70071 1.00000
  Ag2 Ag 0.90128 0.90128 0.90113 1.00000
  Ag3 Ag 0.09872 0.09872 0.09887 1.00000
  Ag4 Ag 0.50000 0.50000 0.50000 1.00000
  Ag5 Ag 0.30095 0.30095 0.29929 1.00000
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