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Pm5Nd4

Alexandria ALEX

Alex-ID: agm009406409 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Nd4
Alex-ID
agm009406409
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.90
ų
Cell a
8.1813
Å
Cell b
8.1813
Å
Cell c
8.2094
Å
α angle
72.52
°
β angle
72.52
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd4
Pm
5.00 · 55.6%
Nd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-42.7065
eV
Raw total energy
-42.7065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_14_spg1

Decomposition

Pm2Nd Nd

Computed at

2024-05-04 13:46:38.983680

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: agm009406409).

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 agm009406409
data_agm009406409
_cell_length_a     8.18126
_cell_length_b     8.18126
_cell_length_c     8.20944
_cell_angle_alpha  72.52058
_cell_angle_beta   72.52058
_cell_angle_gamma  36.89347
_cell_volume       312.89779
_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 0.66672 0.66672 0.00001 1.00000
  Pm2 Pm 0.33328 0.33328 0.99999 1.00000
  Pm3 Pm 0.77784 0.77784 0.33279 1.00000
  Pm4 Pm 0.22216 0.22216 0.66721 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.55575 0.55575 0.66729 1.00000
  Nd2 Nd 0.44425 0.44425 0.33271 1.00000
  Nd3 Nd 0.88851 0.88851 0.66709 1.00000
  Nd4 Nd 0.11149 0.11149 0.33291 1.00000
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