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Er6Cu2Ag3Au

Alexandria ALEX

Alex-ID: agm033667472 · Space group: Cmmm (#65)

Basic Information

Formula
Er6Cu2Ag3Au
Alex-ID
agm033667472
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
267.90
ų
Cell a
7.8602
Å
Cell b
7.8602
Å
Cell c
7.2346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Cu2Ag3Au
Er
6.00 · 50.0%
Cu
2.00 · 16.7%
Ag
3.00 · 25.0%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.3975
eV/atom
Corrected total energy
-52.2977
eV
Raw total energy
-52.2977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
6.2182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_606_spg12

Decomposition

Er5Ag4Au Er3Ag2Au ErCu

Computed at

2024-12-05 02:43:27

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: agm033667472).

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 agm033667472
data_agm033667472
_cell_length_a     7.86022
_cell_length_b     7.86022
_cell_length_c     7.23457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17513
_cell_volume       267.90342
_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 0.66836 0.33164 0.76152 1.00000
  Er2 Er 0.33164 0.66836 0.76152 1.00000
  Er3 Er 0.33164 0.66836 0.23848 1.00000
  Er4 Er 0.00000 0.00000 0.75980 1.00000
  Er5 Er 0.00000 0.00000 0.24020 1.00000
  Er6 Er 0.66836 0.33164 0.23848 1.00000
  Cu1 Cu 0.17014 0.82986 0.00000 1.00000
  Cu2 Cu 0.82986 0.17014 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.16488 0.83512 0.50000 1.00000
  Ag3 Ag 0.83512 0.16488 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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