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Er3Zn3NiAu2

Alexandria ALEX

Alex-ID: agm034662477 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Er3Zn3NiAu2
Alex-ID
agm034662477
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
176.81
ų
Cell a
7.2574
Å
Cell b
7.2574
Å
Cell c
3.8764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zn3NiAu2
Er
3.00 · 33.3%
Zn
3.00 · 33.3%
Ni
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.6161
eV/atom
Corrected total energy
-35.4070
eV
Raw total energy
-35.4070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Er2Zn3Ni2 ErZnAu ErAu

Computed at

2024-10-23 22:16:19.351115

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: agm034662477).

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 agm034662477
data_agm034662477
_cell_length_a     7.25737
_cell_length_b     7.25737
_cell_length_c     3.87636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       176.81219
_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 0.60369 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.60369 0.00000 1.00000
  Er3 Er 0.39631 0.39631 0.00000 1.00000
  Zn1 Zn 0.76803 0.76803 0.50000 1.00000
  Zn2 Zn 0.00000 0.23197 0.50000 1.00000
  Zn3 Zn 0.23197 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.66667 0.33333 0.50000 1.00000
  Au2 Au 0.33333 0.66667 0.50000 1.00000
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