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PmPr5Nd2

Alexandria ALEX

Alex-ID: agm040368025 · Space group: I4/mmm (#139)

Basic Information

Formula
PmPr5Nd2
Alex-ID
agm040368025
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
286.34
ų
Cell a
7.4037
Å
Cell b
7.4037
Å
Cell c
7.4037
Å
α angle
120.15
°
β angle
120.15
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr5Nd2
Pm
1.00 · 12.5%
Pr
5.00 · 62.5%
Nd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-38.1105
eV
Raw total energy
-38.1105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

PrNd2 Pr Pm2Nd

Computed at

2025-07-01 08:30:14

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: agm040368025).

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 agm040368025
data_agm040368025
_cell_length_a     7.40372
_cell_length_b     7.40372
_cell_length_c     7.40372
_cell_angle_alpha  120.14513
_cell_angle_beta   120.14513
_cell_angle_gamma  89.74882
_cell_volume       286.33635
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
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