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Er2Al5Cu4

Alexandria ALEX

Alex-ID: agm003365744 · Space group: Fmmm (#69)

Basic Information

Formula
Er2Al5Cu4
Alex-ID
agm003365744
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
190.57
ų
Cell a
5.4299
Å
Cell b
5.4142
Å
Cell c
7.9689
Å
α angle
80.16
°
β angle
70.08
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Al5Cu4
Er
2.00 · 18.2%
Al
5.00 · 45.5%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-0.2945
eV/atom
Corrected total energy
-47.7332
eV
Raw total energy
-47.7332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Er3Al7Cu2 Er2(AlCu)5 Er(AlCu)6

Computed at

2022-02-04 23:17:55.122596

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: agm003365744).

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 agm003365744
data_agm003365744
_cell_length_a     5.42994
_cell_length_b     5.41421
_cell_length_c     7.96887
_cell_angle_alpha  80.16314
_cell_angle_beta   70.08066
_cell_angle_gamma  59.90383
_cell_volume       190.56527
_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 0.86554 0.00000 0.26891 1.00000
  Er2 Er 0.13446 1.00000 0.73109 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.50000 1.00000
  Al5 Al 0.75000 0.50000 0.50000 1.00000
  Cu1 Cu 0.49303 0.28263 0.73130 1.00000
  Cu2 Cu 0.50697 0.71737 0.26870 1.00000
  Cu3 Cu 0.22433 0.28263 0.26870 1.00000
  Cu4 Cu 0.77567 0.71737 0.73130 1.00000
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