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Er3(ZnAu)4

Alexandria ALEX

Alex-ID: agm005696409 · Space group: Immm (#71)

Basic Information

Formula
Er3(ZnAu)4
Alex-ID
agm005696409
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
220.11
ų
Cell a
3.5120
Å
Cell b
4.3965
Å
Cell c
14.5420
Å
α angle
81.01
°
β angle
83.05
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(ZnAu)4
Er
3.00 · 27.3%
Zn
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.6008
eV/atom
Corrected total energy
-38.5201
eV
Raw total energy
-38.5201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_116_spg2

Decomposition

Er2Zn17 ErZnAu ErAu2

Computed at

2023-07-02 02:36:22.484079

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: agm005696409).

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 agm005696409
data_agm005696409
_cell_length_a     3.51196
_cell_length_b     4.39647
_cell_length_c     14.54199
_cell_angle_alpha  81.00596
_cell_angle_beta   83.04518
_cell_angle_gamma  89.89409
_cell_volume       220.10578
_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 0.14409 0.64409 0.71384 1.00000
  Er2 Er 0.85594 0.35594 0.28616 1.00000
  Er3 Er 0.00001 0.00001 0.00000 1.00000
  Zn1 Zn 0.59577 0.09654 0.80954 1.00000
  Zn2 Zn 0.25980 0.25695 0.48268 1.00000
  Zn3 Zn 0.74023 0.74307 0.51732 1.00000
  Zn4 Zn 0.40425 0.90349 0.19046 1.00000
  Au1 Au 0.54858 0.54921 0.90152 1.00000
  Au2 Au 0.45145 0.45082 0.09848 1.00000
  Au3 Au 0.31208 0.81243 0.37244 1.00000
  Au4 Au 0.68794 0.18760 0.62756 1.00000
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