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Er4AlAg2Au

Alexandria ALEX

Alex-ID: agm035570511 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Er4AlAg2Au
Alex-ID
agm035570511
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
185.73
ų
Cell a
3.5459
Å
Cell b
7.2376
Å
Cell c
7.2370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4AlAg2Au
Er
4.00 · 50.0%
Al
1.00 · 12.5%
Ag
2.00 · 25.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.4815
eV/atom
Corrected total energy
-34.8287
eV
Raw total energy
-34.8287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
3.7990
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

Er5Ag4Au Er2Au ErAl2

Computed at

2025-06-30 17:37:24

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: agm035570511).

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 agm035570511
data_agm035570511
_cell_length_a     3.54593
_cell_length_b     7.23763
_cell_length_c     7.23700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.73119
_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 0.50000 0.74713 0.25218 1.00000
  Er2 Er 0.50000 0.25287 0.74782 1.00000
  Er3 Er 0.50000 0.25287 0.25218 1.00000
  Er4 Er 0.50000 0.74713 0.74782 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
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