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Er3Bi4Au3

Alexandria ALEX

Alex-ID: agm005681971 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Er3Bi4Au3
Alex-ID
agm005681971
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
520.06
ų
Cell a
8.7745
Å
Cell b
8.7745
Å
Cell c
8.7745
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Bi4Au3
Er
6.00 · 30.0%
Bi
8.00 · 40.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.6152
eV/atom
Corrected total energy
-90.3921
eV
Raw total energy
-90.3921
eV

Electronic Structure

Indirect band gap
0.3071
eV
Direct band gap
0.5182
eV
DOS at Fermi level
1.3746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

ErBi ErAu2 Bi

Computed at

2023-06-29 08:17:07.754430

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: agm005681971).

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 agm005681971
data_agm005681971
_cell_length_a     8.77453
_cell_length_b     8.77453
_cell_length_c     8.77453
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       520.05525
_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 0.62500 0.75000 0.87500 1.00000
  Er2 Er 0.87500 0.25000 0.62500 1.00000
  Er3 Er 0.12500 0.37500 0.25000 1.00000
  Er4 Er 0.37500 0.12500 0.75000 1.00000
  Er5 Er 0.25000 0.87500 0.12500 1.00000
  Er6 Er 0.75000 0.62500 0.37500 1.00000
  Bi1 Bi 1.00000 0.00000 0.31366 1.00000
  Bi2 Bi 0.50000 0.31366 0.50000 1.00000
  Bi3 Bi 0.68634 0.18634 0.18634 1.00000
  Bi4 Bi 1.00000 0.00000 0.81366 1.00000
  Bi5 Bi 0.81366 0.50000 1.00000 1.00000
  Bi6 Bi 0.50000 0.81366 0.50000 1.00000
  Bi7 Bi 0.31366 0.50000 1.00000 1.00000
  Bi8 Bi 0.18634 0.68634 0.68634 1.00000
  Au1 Au 0.12500 0.75000 0.37500 1.00000
  Au2 Au 0.37500 0.25000 0.12500 1.00000
  Au3 Au 0.62500 0.87500 0.25000 1.00000
  Au4 Au 0.87500 0.62500 0.75000 1.00000
  Au5 Au 0.25000 0.37500 0.62500 1.00000
  Au6 Au 0.75000 0.12500 0.87500 1.00000
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