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La4Pm5Al

Alexandria ALEX

Alex-ID: agm003661132 · Space group: I4mm (#107)

Basic Information

Formula
La4Pm5Al
Alex-ID
agm003661132
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
351.34
ų
Cell a
5.9253
Å
Cell b
8.2506
Å
Cell c
8.2506
Å
α angle
82.59
°
β angle
68.96
°
γ angle
68.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm5Al
La
4.00 · 40.0%
Pm
5.00 · 50.0%
Al
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
0.0615
eV/atom
Corrected total energy
-46.5933
eV
Raw total energy
-46.5933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_159_spg107

Decomposition

LaPm Pm LaAl

Computed at

2022-04-06 04:10:39.527226

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: agm003661132).

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 agm003661132
data_agm003661132
_cell_length_a     5.92527
_cell_length_b     8.25063
_cell_length_c     8.25063
_cell_angle_alpha  82.59175
_cell_angle_beta   68.95630
_cell_angle_gamma  68.95630
_cell_volume       351.34266
_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 0.45574 0.30672 0.69341 1.00000
  La2 La 0.76246 0.69341 0.69328 1.00000
  La3 La 0.14914 0.30659 0.30672 1.00000
  La4 La 0.45587 0.69328 0.30659 1.00000
  Pm1 Pm 0.78275 0.36527 0.00005 1.00000
  Pm2 Pm 0.14802 0.00005 0.63473 1.00000
  Pm3 Pm 0.78280 0.99995 0.36527 1.00000
  Pm4 Pm 0.14807 0.63473 0.99995 1.00000
  Pm5 Pm 0.65352 1.00000 1.00000 1.00000
  Al1 Al 0.17191 1.00000 1.00000 1.00000
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