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ErSiAu

Alexandria ALEX

Alex-ID: agm070332297 · Space group: Imm2 (#44)

Basic Information

Formula
ErSiAu
Alex-ID
agm070332297
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
117.33
ų
Cell a
5.6385
Å
Cell b
5.6385
Å
Cell c
5.6385
Å
α angle
134.77
°
β angle
101.01
°
γ angle
96.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSiAu
Er
2.00 · 33.3%
Si
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.7938
eV/atom
Corrected total energy
-31.2891
eV
Raw total energy
-31.2891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
2.3048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ErSiAu

Computed at

2024-08-04 20:58:45.194270

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: agm070332297).

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 agm070332297
data_agm070332297
_cell_length_a     5.63852
_cell_length_b     5.63852
_cell_length_c     5.63852
_cell_angle_alpha  134.76991
_cell_angle_beta   101.00712
_cell_angle_gamma  96.01609
_cell_volume       117.33178
_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 0.89023 0.39023 0.50000 1.00000
  Er2 Er 0.32437 0.32437 0.00000 1.00000
  Si1 Si 0.72775 0.01531 0.71243 1.00000
  Si2 Si 0.30288 0.01531 0.28757 1.00000
  Au1 Au 0.47284 0.68764 0.78520 1.00000
  Au2 Au 0.90244 0.68764 0.21480 1.00000
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