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Li3Pm3Cu8

Alexandria ALEX

Alex-ID: agm005689290 · Space group: Immm (#71)

Basic Information

Formula
Li3Pm3Cu8
Alex-ID
agm005689290
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
245.55
ų
Cell a
4.3535
Å
Cell b
8.1213
Å
Cell c
8.1213
Å
α angle
64.37
°
β angle
74.45
°
γ angle
74.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pm3Cu8
Li
3.00 · 21.4%
Pm
3.00 · 21.4%
Cu
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.0907
eV/atom
Corrected total energy
-54.5426
eV
Raw total energy
-54.5426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
7.0430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

LiPmCu4 PmCu2 Li

Computed at

2023-06-29 10:19:15.453911

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: agm005689290).

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 agm005689290
data_agm005689290
_cell_length_a     4.35345
_cell_length_b     8.12126
_cell_length_c     8.12126
_cell_angle_alpha  64.36949
_cell_angle_beta   74.45305
_cell_angle_gamma  74.45305
_cell_volume       245.55333
_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 0.79875 0.20125 1.00000
  Li3 Li 1.00000 0.20125 0.79875 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.78641 0.21359 0.21359 1.00000
  Pm3 Pm 0.21359 0.78641 0.78641 1.00000
  Cu1 Cu 0.63703 0.08095 0.64499 1.00000
  Cu2 Cu 0.36297 0.91905 0.35501 1.00000
  Cu3 Cu 0.63703 0.64499 0.08095 1.00000
  Cu4 Cu 0.36297 0.35501 0.91905 1.00000
  Cu5 Cu 0.83632 0.80926 0.51810 1.00000
  Cu6 Cu 0.16368 0.19074 0.48190 1.00000
  Cu7 Cu 0.83632 0.51810 0.80926 1.00000
  Cu8 Cu 0.16368 0.48190 0.19074 1.00000
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