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PmPr3Nd4

Alexandria ALEX

Alex-ID: agm017378399 · Space group: P4/mmm (#123)

Basic Information

Formula
PmPr3Nd4
Alex-ID
agm017378399
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
283.78
ų
Cell a
5.2146
Å
Cell b
5.2146
Å
Cell c
10.4360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr3Nd4
Pm
1.00 · 12.5%
Pr
3.00 · 37.5%
Nd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-38.0626
eV
Raw total energy
-38.0625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.4936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_67_spg6

Decomposition

PrNd2 Pr Pm2Nd

Computed at

2025-07-01 08:21:27

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: agm017378399).

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 agm017378399
data_agm017378399
_cell_length_a     5.21459
_cell_length_b     5.21459
_cell_length_c     10.43602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.77541
_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 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.75111 1.00000
  Nd2 Nd 0.00000 0.50000 0.24889 1.00000
  Nd3 Nd 0.50000 0.00000 0.24889 1.00000
  Nd4 Nd 0.50000 0.00000 0.75111 1.00000
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