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LaErCu4

Alexandria ALEX

Alex-ID: agm015403136 · Space group: Cmcm (#63)

Basic Information

Formula
LaErCu4
Alex-ID
agm015403136
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
230.69
ų
Cell a
7.1621
Å
Cell b
4.3630
Å
Cell c
8.2055
Å
α angle
90.00
°
β angle
115.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaErCu4
La
2.00 · 16.7%
Er
2.00 · 16.7%
Cu
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.2104
eV/atom
Corrected total energy
-54.7844
eV
Raw total energy
-54.7844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
6.6182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2466_spg15

Decomposition

LaCu2 ErCu2

Computed at

2025-03-11 04:22:45

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: agm015403136).

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 agm015403136
data_agm015403136
_cell_length_a     7.16205
_cell_length_b     4.36299
_cell_length_c     8.20552
_cell_angle_alpha  90.00000
_cell_angle_beta   115.88027
_cell_angle_gamma  90.00000
_cell_volume       230.69057
_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 0.88200 0.25000 0.26407 1.00000
  La2 La 0.11800 0.75000 0.73593 1.00000
  Er1 Er 0.36261 0.25000 0.22542 1.00000
  Er2 Er 0.63739 0.75000 0.77458 1.00000
  Cu1 Cu 0.26282 0.75000 0.41851 1.00000
  Cu2 Cu 0.05418 0.75000 0.08295 1.00000
  Cu3 Cu 0.34450 0.25000 0.58146 1.00000
  Cu4 Cu 0.47143 0.25000 0.91703 1.00000
  Cu5 Cu 0.73718 0.25000 0.58149 1.00000
  Cu6 Cu 0.65550 0.75000 0.41854 1.00000
  Cu7 Cu 0.94582 0.25000 0.91705 1.00000
  Cu8 Cu 0.52857 0.75000 0.08297 1.00000
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