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Er4Cu2Au

Alexandria ALEX

Alex-ID: agm005992154 · Space group: R-3m (#166)

Basic Information

Formula
Er4Cu2Au
Alex-ID
agm005992154
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.98
ų
Cell a
4.8893
Å
Cell b
4.8893
Å
Cell c
8.4542
Å
α angle
73.19
°
β angle
73.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Cu2Au
Au
1.00 · 14.3%
Cu
2.00 · 28.6%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.3013
eV/atom
Corrected total energy
-31.9578
eV
Raw total energy
-31.9578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Er2Au ErCu

Computed at

2023-09-13 23:14:35

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: agm005992154).

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 agm005992154
data_agm005992154
_cell_length_a     4.88928
_cell_length_b     4.88928
_cell_length_c     8.45418
_cell_angle_alpha  73.19211
_cell_angle_beta   73.19211
_cell_angle_gamma  60.00000
_cell_volume       164.97736
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75161 0.75161 0.74517 1.00000
  Cu2 Cu 0.24839 0.24839 0.25483 1.00000
  Er1 Er 0.87253 0.87253 0.38240 1.00000
  Er2 Er 0.12747 0.12747 0.61760 1.00000
  Er3 Er 0.62170 0.62170 0.13490 1.00000
  Er4 Er 0.37830 0.37830 0.86510 1.00000
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