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Er3Cu2Au

Alexandria ALEX

Alex-ID: agm018968053 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Er3Cu2Au
Alex-ID
agm018968053
Elements
3
Sites
24
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
509.87
ų
Cell a
6.0546
Å
Cell b
6.0546
Å
Cell c
14.7296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Cu2Au
Er
12.00 · 50.0%
Cu
8.00 · 33.3%
Au
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.4580
eV/atom
Corrected total energy
-112.1361
eV
Raw total energy
-112.1361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
8.5232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4717_spg14

Decomposition

ErCu ErAu

Computed at

2025-04-15 06:17:39

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: agm018968053).

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 agm018968053
data_agm018968053
_cell_length_a     6.05455
_cell_length_b     6.05455
_cell_length_c     14.72964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.21430
_cell_volume       509.87463
_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 0.37712 0.12884 0.58522 1.00000
  Er2 Er 0.87712 0.62884 0.91478 1.00000
  Er3 Er 0.37116 0.12288 0.91478 1.00000
  Er4 Er 0.87116 0.62288 0.58522 1.00000
  Er5 Er 0.37543 0.12457 0.25000 1.00000
  Er6 Er 0.87543 0.62457 0.25000 1.00000
  Er7 Er 0.12457 0.37543 0.75000 1.00000
  Er8 Er 0.62457 0.87543 0.75000 1.00000
  Er9 Er 0.12884 0.37712 0.41478 1.00000
  Er10 Er 0.62884 0.87712 0.08522 1.00000
  Er11 Er 0.12288 0.37116 0.08522 1.00000
  Er12 Er 0.62288 0.87116 0.41478 1.00000
  Cu1 Cu 0.62490 0.37510 0.75290 1.00000
  Cu2 Cu 0.12490 0.87510 0.74710 1.00000
  Cu3 Cu 0.62463 0.37537 0.41476 1.00000
  Cu4 Cu 0.12463 0.87537 0.08524 1.00000
  Cu5 Cu 0.87537 0.12463 0.91476 1.00000
  Cu6 Cu 0.37537 0.62463 0.58524 1.00000
  Cu7 Cu 0.87510 0.12490 0.25290 1.00000
  Cu8 Cu 0.37510 0.62490 0.24710 1.00000
  Au1 Au 0.62703 0.37297 0.08207 1.00000
  Au2 Au 0.12703 0.87297 0.41793 1.00000
  Au3 Au 0.87297 0.12703 0.58207 1.00000
  Au4 Au 0.37297 0.62703 0.91793 1.00000
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