Navigation

HEAS Data Platform · Materials Science Database

Li3Pm2InCu12

Alexandria ALEX

Alex-ID: agm004500780 · Space group: R-3m (#166)

Basic Information

Formula
Li3Pm2InCu12
Alex-ID
agm004500780
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
304.47
ų
Cell a
9.8466
Å
Cell b
9.8466
Å
Cell c
9.8466
Å
α angle
36.64
°
β angle
36.64
°
γ angle
36.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pm2InCu12
Li
3.00 · 16.7%
Pm
2.00 · 11.1%
In
1.00 · 5.6%
Cu
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2672
eV/atom
Formation energy
0.1369
eV/atom
Corrected total energy
-65.4677
eV
Raw total energy
-65.4677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
8.1939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

Li13In5 PmCu5 Cu LiCu2

Computed at

2022-06-20 05:47:36.001288

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: agm004500780).

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 agm004500780
data_agm004500780
_cell_length_a     9.84655
_cell_length_b     9.84655
_cell_length_c     9.84655
_cell_angle_alpha  36.64096
_cell_angle_beta   36.64096
_cell_angle_gamma  36.64096
_cell_volume       304.47025
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.63816 0.63816 0.63816 1.00000
  Pm2 Pm 0.36184 0.36184 0.36184 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.41423 0.41423 0.79978 1.00000
  Cu2 Cu 0.87424 0.87424 0.45533 1.00000
  Cu3 Cu 0.45533 0.87424 0.87424 1.00000
  Cu4 Cu 0.79978 0.41423 0.41423 1.00000
  Cu5 Cu 0.87424 0.45533 0.87424 1.00000
  Cu6 Cu 0.41423 0.79978 0.41423 1.00000
  Cu7 Cu 0.58577 0.58577 0.20022 1.00000
  Cu8 Cu 0.12576 0.12576 0.54467 1.00000
  Cu9 Cu 0.54467 0.12576 0.12576 1.00000
  Cu10 Cu 0.20022 0.58577 0.58577 1.00000
  Cu11 Cu 0.12576 0.54467 0.12576 1.00000
  Cu12 Cu 0.58577 0.20022 0.58577 1.00000
Get direct link