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ErZn2GaAu5

Alexandria ALEX

Alex-ID: agm005178468 · Space group: Immm (#71)

Basic Information

Formula
ErZn2GaAu5
Alex-ID
agm005178468
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.54
ų
Cell a
4.7842
Å
Cell b
5.6876
Å
Cell c
7.8951
Å
α angle
111.11
°
β angle
107.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZn2GaAu5
Er
1.00 · 11.1%
Zn
2.00 · 22.2%
Ga
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2669
eV/atom
Formation energy
-0.1753
eV/atom
Corrected total energy
-28.1136
eV
Raw total energy
-28.1136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Er(ZnAu2)2 ErAu3 ZnAu Ga2Au

Computed at

2023-01-19 22:22:30.520598

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: agm005178468).

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 agm005178468
data_agm005178468
_cell_length_a     4.78416
_cell_length_b     5.68764
_cell_length_c     7.89509
_cell_angle_alpha  111.11256
_cell_angle_beta   107.63689
_cell_angle_gamma  90.00000
_cell_volume       189.54481
_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 0.50000 0.00000 1.00000
  Zn1 Zn 0.18678 0.18678 0.37356 1.00000
  Zn2 Zn 0.81322 0.81322 0.62644 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.65365 0.89398 0.30730 1.00000
  Au2 Au 0.34635 0.10602 0.69270 1.00000
  Au3 Au 0.34635 0.58668 0.69270 1.00000
  Au4 Au 0.65365 0.41332 0.30730 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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