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Li2Pm2Al5Cu

Alexandria ALEX

Alex-ID: agm005139239 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Pm2Al5Cu
Alex-ID
agm005139239
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
371.76
ų
Cell a
4.1824
Å
Cell b
9.4281
Å
Cell c
9.4281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pm2Al5Cu
Li
4.00 · 20.0%
Pm
4.00 · 20.0%
Al
10.00 · 50.0%
Cu
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.2450
eV/atom
Corrected total energy
-77.3330
eV
Raw total energy
-77.3330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Li2Al Pm3Al7Cu2 PmAl2 Li

Computed at

2022-07-14 20:37:43.164171

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: agm005139239).

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 agm005139239
data_agm005139239
_cell_length_a     4.18236
_cell_length_b     9.42807
_cell_length_c     9.42807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.76383
_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
  Li1 Li 0.00000 0.11052 0.61052 1.00000
  Li2 Li 0.00000 0.88948 0.38948 1.00000
  Li3 Li 0.00000 0.61052 0.88948 1.00000
  Li4 Li 0.00000 0.38948 0.11052 1.00000
  Pm1 Pm 0.00000 0.68552 0.18552 1.00000
  Pm2 Pm 0.00000 0.31448 0.81448 1.00000
  Pm3 Pm 0.00000 0.18552 0.31448 1.00000
  Pm4 Pm 0.00000 0.81448 0.68552 1.00000
  Al1 Al 0.50000 0.19770 0.05060 1.00000
  Al2 Al 0.50000 0.80230 0.94940 1.00000
  Al3 Al 0.50000 0.05060 0.80230 1.00000
  Al4 Al 0.50000 0.69770 0.44940 1.00000
  Al5 Al 0.50000 0.94940 0.19770 1.00000
  Al6 Al 0.50000 0.30230 0.55060 1.00000
  Al7 Al 0.50000 0.55060 0.69770 1.00000
  Al8 Al 0.50000 0.44940 0.30230 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
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