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Er3Ga8Au3

Alexandria ALEX

Alex-ID: agm005682180 · Space group: C2/m (#12)

Basic Information

Formula
Er3Ga8Au3
Alex-ID
agm005682180
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.61
ų
Cell a
4.3275
Å
Cell b
8.3510
Å
Cell c
8.2039
Å
α angle
74.28
°
β angle
74.71
°
γ angle
74.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ga8Au3
Er
3.00 · 21.4%
Ga
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.5387
eV/atom
Corrected total energy
-55.2972
eV
Raw total energy
-55.2972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.3318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

ErGa3 Er2Ga5Au3

Computed at

2023-06-29 09:53:57.773206

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: agm005682180).

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 agm005682180
data_agm005682180
_cell_length_a     4.32746
_cell_length_b     8.35102
_cell_length_c     8.20387
_cell_angle_alpha  74.28385
_cell_angle_beta   74.70761
_cell_angle_gamma  74.98347
_cell_volume       269.60762
_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 0.30629 0.68230 0.70512 1.00000
  Er2 Er 0.69371 0.31770 0.29488 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.14873 0.12509 0.57744 1.00000
  Ga2 Ga 0.85127 0.87491 0.42256 1.00000
  Ga3 Ga 0.85753 0.42488 0.86007 1.00000
  Ga4 Ga 0.14247 0.57512 0.13993 1.00000
  Ga5 Ga 0.49005 0.69951 0.32039 1.00000
  Ga6 Ga 0.50995 0.30049 0.67961 1.00000
  Ga7 Ga 0.34183 0.04029 0.27605 1.00000
  Ga8 Ga 0.65817 0.95971 0.72395 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.65143 0.71117 0.98597 1.00000
  Au3 Au 0.34857 0.28883 0.01403 1.00000
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