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Er3Zn6Au5

Alexandria ALEX

Alex-ID: agm017701348 · Space group: Immm (#71)

Basic Information

Formula
Er3Zn6Au5
Alex-ID
agm017701348
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
264.47
ų
Cell a
8.2052
Å
Cell b
8.2052
Å
Cell c
4.3076
Å
α angle
75.09
°
β angle
104.91
°
γ angle
105.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zn6Au5
Er
3.00 · 21.4%
Zn
6.00 · 42.9%
Au
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.5405
eV/atom
Corrected total energy
-45.3119
eV
Raw total energy
-45.3119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
7.1006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_14_spg71

Decomposition

ErZn3Au2 Er2Zn16Au ErAu2

Computed at

2025-03-01 01:05:36

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: agm017701348).

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 agm017701348
data_agm017701348
_cell_length_a     8.20517
_cell_length_b     8.20517
_cell_length_c     4.30764
_cell_angle_alpha  75.08724
_cell_angle_beta   104.91276
_cell_angle_gamma  105.49024
_cell_volume       264.46578
_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
  Er2 Er 0.71054 0.28946 0.71121 1.00000
  Er3 Er 0.28946 0.71054 0.28879 1.00000
  Zn1 Zn 0.33245 0.33245 0.50000 1.00000
  Zn2 Zn 0.66755 0.66755 0.50000 1.00000
  Zn3 Zn 0.57429 0.85064 0.86268 1.00000
  Zn4 Zn 0.42571 0.14936 0.13732 1.00000
  Zn5 Zn 0.14936 0.42571 0.86268 1.00000
  Zn6 Zn 0.85064 0.57429 0.13732 1.00000
  Au1 Au 0.28821 0.99179 0.64708 1.00000
  Au2 Au 0.71179 0.00821 0.35292 1.00000
  Au3 Au 0.00821 0.71179 0.64708 1.00000
  Au4 Au 0.99179 0.28821 0.35292 1.00000
  Au5 Au 0.50000 0.50000 0.00000 1.00000
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