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LaPmAl

Alexandria ALEX

Alex-ID: agm005646156 · Space group: P4/nmm (#129)

Basic Information

Formula
LaPmAl
Alex-ID
agm005646156
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
186.98
ų
Cell a
4.7959
Å
Cell b
4.7959
Å
Cell c
8.1293
Å
α angle
89.89
°
β angle
90.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmAl
La
2.00 · 33.3%
Pm
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.1832
eV/atom
Corrected total energy
-27.9461
eV
Raw total energy
-27.9461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
8.5566
Total magnetisation
-0.0110
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Pm LaAl

Computed at

2023-06-16 20:39:27.865403

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: agm005646156).

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 agm005646156
data_agm005646156
_cell_length_a     4.79589
_cell_length_b     4.79589
_cell_length_c     8.12930
_cell_angle_alpha  89.89134
_cell_angle_beta   90.10868
_cell_angle_gamma  89.99968
_cell_volume       186.97782
_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
  La1 La 0.75079 0.24921 0.35346 1.00000
  La2 La 0.24921 0.75079 0.64654 1.00000
  Pm1 Pm 0.75009 0.75009 0.00000 1.00000
  Pm2 Pm 0.24991 0.24991 1.00000 1.00000
  Al1 Al 0.25100 0.74900 0.25826 1.00000
  Al2 Al 0.74900 0.25100 0.74174 1.00000
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