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Er2Ga3Au4

Alexandria ALEX

Alex-ID: agm005661607 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Er2Ga3Au4
Alex-ID
agm005661607
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
353.50
ų
Cell a
5.7967
Å
Cell b
7.7842
Å
Cell c
8.3532
Å
α angle
90.00
°
β angle
110.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Ga3Au4
Er
4.00 · 22.2%
Ga
6.00 · 33.3%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.5880
eV/atom
Corrected total energy
-73.2310
eV
Raw total energy
-73.2310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.2464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Er2Ga5Au3 Ga2Au ErAu2

Computed at

2023-06-27 01:07:58.590137

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: agm005661607).

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 agm005661607
data_agm005661607
_cell_length_a     5.79666
_cell_length_b     7.78420
_cell_length_c     8.35315
_cell_angle_alpha  90.00000
_cell_angle_beta   110.30235
_cell_angle_gamma  90.00000
_cell_volume       353.49790
_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 0.10655 0.59717 0.21310 1.00000
  Er2 Er 0.89345 0.40283 0.78690 1.00000
  Er3 Er 0.39345 0.09717 0.78690 1.00000
  Er4 Er 0.60655 0.90283 0.21310 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.51919 0.75000 0.53839 1.00000
  Ga4 Ga 0.98081 0.25000 0.46161 1.00000
  Ga5 Ga 0.48081 0.25000 0.46161 1.00000
  Ga6 Ga 0.01919 0.75000 0.53839 1.00000
  Au1 Au 0.69200 0.75000 0.88399 1.00000
  Au2 Au 0.80800 0.25000 0.11601 1.00000
  Au3 Au 0.30800 0.25000 0.11601 1.00000
  Au4 Au 0.19200 0.75000 0.88399 1.00000
  Au5 Au 0.17577 0.97124 0.35153 1.00000
  Au6 Au 0.82423 0.02876 0.64847 1.00000
  Au7 Au 0.32423 0.47124 0.64847 1.00000
  Au8 Au 0.67577 0.52876 0.35153 1.00000
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