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Pm5(NdAl2)2

Alexandria ALEX

Alex-ID: agm005678639 · Space group: P2/m (#10)

Basic Information

Formula
Pm5(NdAl2)2
Alex-ID
agm005678639
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
305.14
ų
Cell a
3.4068
Å
Cell b
8.5935
Å
Cell c
10.5182
Å
α angle
82.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(NdAl2)2
Pm
5.00 · 45.5%
Nd
2.00 · 18.2%
Al
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.1770
eV/atom
Corrected total energy
-50.2269
eV
Raw total energy
-50.2269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6549
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Pm2Nd Nd PmAl

Computed at

2023-06-21 09:47:36.387410

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: agm005678639).

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 agm005678639
data_agm005678639
_cell_length_a     3.40680
_cell_length_b     8.59347
_cell_length_c     10.51819
_cell_angle_alpha  82.27287
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.13647
_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 0.00000 0.46659 0.34166 1.00000
  Pm2 Pm 0.00000 0.84872 0.14077 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.15128 0.85923 1.00000
  Pm5 Pm 0.00000 0.53341 0.65834 1.00000
  Nd1 Nd 0.00000 0.91388 0.64169 1.00000
  Nd2 Nd 0.00000 0.08612 0.35831 1.00000
  Al1 Al 0.50000 0.24582 0.57749 1.00000
  Al2 Al 0.50000 0.80235 0.88734 1.00000
  Al3 Al 0.50000 0.75419 0.42251 1.00000
  Al4 Al 0.50000 0.19765 0.11266 1.00000
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