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ErAl3Cu2

Alexandria ALEX

Alex-ID: agm005813751 · Space group: C2/m (#12)

Basic Information

Formula
ErAl3Cu2
Alex-ID
agm005813751
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.23
ų
Cell a
4.0030
Å
Cell b
8.3487
Å
Cell c
9.8010
Å
α angle
105.80
°
β angle
90.00
°
γ angle
103.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl3Cu2
Er
3.00 · 16.7%
Al
9.00 · 50.0%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.3690
eV/atom
Corrected total energy
-79.0006
eV
Raw total energy
-79.0006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0417
eV
DOS at Fermi level
6.6752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

Er3Al7Cu2 Er2(AlCu)5 Er(AlCu)6

Computed at

2023-08-07 04:10:15.127019

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: agm005813751).

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 agm005813751
data_agm005813751
_cell_length_a     4.00297
_cell_length_b     8.34874
_cell_length_c     9.80104
_cell_angle_alpha  105.80029
_cell_angle_beta   90.00000
_cell_angle_gamma  103.87091
_cell_volume       305.23364
_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 0.15616 0.31233 0.70084 1.00000
  Er2 Er 0.84384 0.68767 0.29916 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.04540 0.09079 0.34628 1.00000
  Al2 Al 0.95460 0.90921 0.65372 1.00000
  Al3 Al 0.21631 0.43262 0.38958 1.00000
  Al4 Al 0.78369 0.56738 0.61042 1.00000
  Al5 Al 0.62604 0.25208 0.20030 1.00000
  Al6 Al 0.37396 0.74792 0.79970 1.00000
  Al7 Al 0.50000 0.00000 0.50000 1.00000
  Al8 Al 0.32911 0.65823 0.03735 1.00000
  Al9 Al 0.67089 0.34177 0.96265 1.00000
  Cu1 Cu 0.20041 0.40082 0.12761 1.00000
  Cu2 Cu 0.79959 0.59918 0.87239 1.00000
  Cu3 Cu 0.47250 0.94500 0.22152 1.00000
  Cu4 Cu 0.52750 0.05500 0.77848 1.00000
  Cu5 Cu 0.36004 0.72008 0.54246 1.00000
  Cu6 Cu 0.63996 0.27992 0.45754 1.00000
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