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LiErCu5

Alexandria ALEX

Alex-ID: agm005772264 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiErCu5
Alex-ID
agm005772264
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
412.69
ų
Cell a
5.0528
Å
Cell b
8.0263
Å
Cell c
10.1761
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiErCu5
Li
4.00 · 14.3%
Er
4.00 · 14.3%
Cu
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.1136
eV/atom
Corrected total energy
-112.2864
eV
Raw total energy
-112.2864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
12.7187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_91_spg62

Decomposition

Li6Cu7 Er2Cu7 LiCu2

Computed at

2023-07-14 10:19:13.374125

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: agm005772264).

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 agm005772264
data_agm005772264
_cell_length_a     5.05276
_cell_length_b     8.02627
_cell_length_c     10.17611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.69034
_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 0.25000 0.86163 0.85932 1.00000
  Li2 Li 0.75000 0.63837 0.35932 1.00000
  Li3 Li 0.25000 0.36163 0.64068 1.00000
  Li4 Li 0.75000 0.13837 0.14068 1.00000
  Er1 Er 0.25000 0.24668 0.93711 1.00000
  Er2 Er 0.75000 0.25332 0.43711 1.00000
  Er3 Er 0.25000 0.74668 0.56289 1.00000
  Er4 Er 0.75000 0.75332 0.06289 1.00000
  Cu1 Cu 0.25000 0.59478 0.01728 1.00000
  Cu2 Cu 0.75000 0.90522 0.51728 1.00000
  Cu3 Cu 0.25000 0.09478 0.48272 1.00000
  Cu4 Cu 0.75000 0.40522 0.98272 1.00000
  Cu5 Cu 0.75000 0.31726 0.74886 1.00000
  Cu6 Cu 0.25000 0.18274 0.24886 1.00000
  Cu7 Cu 0.75000 0.81726 0.75114 1.00000
  Cu8 Cu 0.25000 0.68274 0.25114 1.00000
  Cu9 Cu 0.25000 0.93931 0.09635 1.00000
  Cu10 Cu 0.75000 0.56069 0.59635 1.00000
  Cu11 Cu 0.25000 0.43931 0.40365 1.00000
  Cu12 Cu 0.75000 0.06069 0.90365 1.00000
  Cu13 Cu 0.99388 0.43129 0.18961 1.00000
  Cu14 Cu 0.00612 0.06871 0.68961 1.00000
  Cu15 Cu 0.50612 0.93129 0.31039 1.00000
  Cu16 Cu 0.49388 0.56871 0.81039 1.00000
  Cu17 Cu 0.00612 0.56871 0.81039 1.00000
  Cu18 Cu 0.99388 0.93129 0.31039 1.00000
  Cu19 Cu 0.49388 0.06871 0.68961 1.00000
  Cu20 Cu 0.50612 0.43129 0.18961 1.00000
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