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PmPr2Nd5

Alexandria ALEX

Alex-ID: agm031817676 · Space group: P2/m (#10)

Basic Information

Formula
PmPr2Nd5
Alex-ID
agm031817676
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
283.96
ų
Cell a
6.3774
Å
Cell b
3.6927
Å
Cell c
12.2556
Å
α angle
90.00
°
β angle
100.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2Nd5
Pm
1.00 · 12.5%
Pr
2.00 · 25.0%
Nd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-38.0327
eV
Raw total energy
-38.0327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
13.6964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2816_spg10

Decomposition

PrNd2 Nd Pm2Nd

Computed at

2025-07-01 08:22:26

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: agm031817676).

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 agm031817676
data_agm031817676
_cell_length_a     6.37737
_cell_length_b     3.69270
_cell_length_c     12.25557
_cell_angle_alpha  90.00000
_cell_angle_beta   100.30331
_cell_angle_gamma  90.00000
_cell_volume       283.96053
_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 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.74937 0.00000 0.24923 1.00000
  Nd3 Nd 0.25063 0.00000 0.75077 1.00000
  Nd4 Nd 0.74937 0.50000 0.75004 1.00000
  Nd5 Nd 0.25063 0.50000 0.24996 1.00000
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