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Pm5NdAl3

Alexandria ALEX

Alex-ID: agm003568232 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pm5NdAl3
Alex-ID
agm003568232
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
512.49
ų
Cell a
6.8474
Å
Cell b
9.2963
Å
Cell c
9.2965
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5NdAl3
Pm
10.00 · 55.6%
Nd
2.00 · 11.1%
Al
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.2262
eV/atom
Corrected total energy
-83.5952
eV
Raw total energy
-83.5952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4374
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Pm2Nd PmAl

Computed at

2022-03-24 18:33:55.396937

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: agm003568232).

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 agm003568232
data_agm003568232
_cell_length_a     6.84736
_cell_length_b     9.29632
_cell_length_c     9.29647
_cell_angle_alpha  119.99946
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.49001
_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 0.66658 0.33316 1.00000
  Pm2 Pm 0.50000 0.33342 0.66684 1.00000
  Pm3 Pm 0.00000 0.33342 0.66684 1.00000
  Pm4 Pm 0.50000 0.66658 0.33316 1.00000
  Pm5 Pm 0.75000 0.66751 0.66746 1.00000
  Pm6 Pm 0.75000 0.00004 0.33254 1.00000
  Pm7 Pm 0.75000 0.33244 0.00000 1.00000
  Pm8 Pm 0.25000 0.33249 0.33254 1.00000
  Pm9 Pm 0.25000 0.99996 0.66746 1.00000
  Pm10 Pm 0.25000 0.66756 1.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.75000 0.33519 0.33517 1.00000
  Al2 Al 0.75000 0.00003 0.66483 1.00000
  Al3 Al 0.75000 0.66478 1.00000 1.00000
  Al4 Al 0.25000 0.66481 0.66483 1.00000
  Al5 Al 0.25000 0.99997 0.33517 1.00000
  Al6 Al 0.25000 0.33522 0.00000 1.00000
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