Navigation

HEAS Data Platform · Materials Science Database

La2Pm2Al4Cu

Alexandria ALEX

Alex-ID: agm004567992 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Pm2Al4Cu
Alex-ID
agm004567992
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
229.85
ų
Cell a
6.7533
Å
Cell b
6.7533
Å
Cell c
6.7533
Å
α angle
97.72
°
β angle
115.65
°
γ angle
115.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm2Al4Cu
La
2.00 · 22.2%
Pm
2.00 · 22.2%
Al
4.00 · 44.4%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-0.2300
eV/atom
Corrected total energy
-40.5683
eV
Raw total energy
-40.5683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6390
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

PmAlCu PmAl LaAl

Computed at

2022-06-19 09:54:54.020068

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: agm004567992).

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 agm004567992
data_agm004567992
_cell_length_a     6.75328
_cell_length_b     6.75328
_cell_length_c     6.75328
_cell_angle_alpha  97.72320
_cell_angle_beta   115.64579
_cell_angle_gamma  115.64579
_cell_volume       229.85374
_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 0.50000 0.75000 0.25000 1.00000
  La2 La 0.50000 0.25000 0.75000 1.00000
  Pm1 Pm 0.00000 0.68626 0.68626 1.00000
  Pm2 Pm 1.00000 0.31374 0.31374 1.00000
  Al1 Al 0.00000 0.76800 0.23200 1.00000
  Al2 Al 0.53601 0.76800 0.76800 1.00000
  Al3 Al 0.00000 0.23200 0.76800 1.00000
  Al4 Al 0.46399 0.23200 0.23200 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Get direct link