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Er2AlCu2

Alexandria ALEX

Alex-ID: agm002249686 · Space group: Immm (#71)

Basic Information

Formula
Er2AlCu2
Alex-ID
agm002249686
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
98.36
ų
Cell a
4.1711
Å
Cell b
5.5160
Å
Cell c
5.4951
Å
α angle
120.02
°
β angle
112.32
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2AlCu2
Al
1.00 · 20.0%
Cu
2.00 · 40.0%
Er
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.3469
eV/atom
Corrected total energy
-22.9257
eV
Raw total energy
-22.9257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

ErAlCu ErCu

Computed at

2018-08-26 08:40:34

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: agm002249686).

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 agm002249686
data_agm002249686
_cell_length_a     4.17113
_cell_length_b     5.51602
_cell_length_c     5.49514
_cell_angle_alpha  120.01994
_cell_angle_beta   112.32301
_cell_angle_gamma  90.02248
_cell_volume       98.36401
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50054 0.73123 0.00037 1.00000
  Cu2 Cu 0.49946 0.26877 0.99963 1.00000
  Er1 Er 0.79977 0.29993 0.59957 1.00000
  Er2 Er 0.20023 0.70007 0.40043 1.00000
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