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Er(Cd4Au3)2

Alexandria ALEX

Alex-ID: agm006001663 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Er(Cd4Au3)2
Alex-ID
agm006001663
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
336.04
ų
Cell a
7.4662
Å
Cell b
7.4662
Å
Cell c
7.4662
Å
α angle
66.59
°
β angle
66.59
°
γ angle
66.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Cd4Au3)2
Er
1.00 · 6.7%
Cd
8.00 · 53.3%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.2614
eV/atom
Corrected total energy
-35.5367
eV
Raw total energy
-35.5367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Cd3Au2 ErCdAu2 Cd3Au

Computed at

2023-08-31 01:38:25.105948

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: agm006001663).

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 agm006001663
data_agm006001663
_cell_length_a     7.46621
_cell_length_b     7.46621
_cell_length_c     7.46621
_cell_angle_alpha  66.59111
_cell_angle_beta   66.59112
_cell_angle_gamma  66.59111
_cell_volume       336.03988
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.44667 0.79092 0.11888 1.00000
  Cd2 Cd 0.79092 0.11888 0.44667 1.00000
  Cd3 Cd 0.11888 0.44667 0.79092 1.00000
  Cd4 Cd 0.55333 0.20908 0.88112 1.00000
  Cd5 Cd 0.20908 0.88112 0.55333 1.00000
  Cd6 Cd 0.88112 0.55333 0.20908 1.00000
  Cd7 Cd 0.66765 0.66765 0.66765 1.00000
  Cd8 Cd 0.33235 0.33235 0.33235 1.00000
  Au1 Au 0.94552 0.28580 0.61009 1.00000
  Au2 Au 0.28580 0.61009 0.94552 1.00000
  Au3 Au 0.61009 0.94552 0.28580 1.00000
  Au4 Au 0.05448 0.71420 0.38991 1.00000
  Au5 Au 0.71420 0.38991 0.05448 1.00000
  Au6 Au 0.38991 0.05448 0.71420 1.00000
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