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PmNd14Al

Alexandria ALEX

Alex-ID: agm005804599 · Space group: P4/mmm (#123)

Basic Information

Formula
PmNd14Al
Alex-ID
agm005804599
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
538.15
ų
Cell a
7.2658
Å
Cell b
7.2658
Å
Cell c
10.1939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd14Al
Pm
1.00 · 6.3%
Nd
14.00 · 87.5%
Al
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.0008
eV/atom
Corrected total energy
-75.3217
eV
Raw total energy
-75.3217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
20.2649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Nd PmAl

Computed at

2023-07-18 13:12:33.728114

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: agm005804599).

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 agm005804599
data_agm005804599
_cell_length_a     7.26575
_cell_length_b     7.26575
_cell_length_c     10.19392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99486
_cell_volume       538.14920
_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 0.37484 0.62516 0.00000 1.00000
  Nd1 Nd 0.37524 0.62476 0.50000 1.00000
  Nd2 Nd 0.87470 0.12530 0.50000 1.00000
  Nd3 Nd 0.87407 0.62349 0.00000 1.00000
  Nd4 Nd 0.87576 0.62585 0.50000 1.00000
  Nd5 Nd 0.37651 0.12593 0.00000 1.00000
  Nd6 Nd 0.37415 0.12424 0.50000 1.00000
  Nd7 Nd 0.63142 0.88138 0.75847 1.00000
  Nd8 Nd 0.63142 0.88138 0.24153 1.00000
  Nd9 Nd 0.11862 0.36858 0.75847 1.00000
  Nd10 Nd 0.11862 0.36858 0.24153 1.00000
  Nd11 Nd 0.11841 0.88159 0.75911 1.00000
  Nd12 Nd 0.11841 0.88159 0.24089 1.00000
  Nd13 Nd 0.63158 0.36842 0.75788 1.00000
  Nd14 Nd 0.63158 0.36842 0.24212 1.00000
  Al1 Al 0.87466 0.12534 0.00000 1.00000
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