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ErAl3Cu

Alexandria ALEX

Alex-ID: agm005807434 · Space group: I4mm (#107)

Basic Information

Formula
ErAl3Cu
Alex-ID
agm005807434
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
90.51
ų
Cell a
4.0980
Å
Cell b
4.0977
Å
Cell c
6.1240
Å
α angle
70.39
°
β angle
70.38
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl3Cu
Er
1.00 · 20.0%
Al
3.00 · 60.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.4052
eV/atom
Corrected total energy
-21.9854
eV
Raw total energy
-21.9854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

ErAl7Cu5 Er3Al7Cu2 ErAl3

Computed at

2023-07-07 12:53:08.823421

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: agm005807434).

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 agm005807434
data_agm005807434
_cell_length_a     4.09801
_cell_length_b     4.09772
_cell_length_c     6.12401
_cell_angle_alpha  70.38657
_cell_angle_beta   70.38030
_cell_angle_gamma  89.97425
_cell_volume       90.51334
_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
  Er1 Er 0.39927 0.20267 0.90762 1.00000
  Al1 Al 0.64403 0.94701 0.41748 1.00000
  Al2 Al 0.14359 0.44756 0.41748 1.00000
  Al3 Al 0.80234 0.60571 0.10107 1.00000
  Cu1 Cu 0.01854 0.82223 0.66749 1.00000
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