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Er(Al2Ag3)2

Alexandria ALEX

Alex-ID: agm003662038 · Space group: I-42m (#121)

Basic Information

Formula
Er(Al2Ag3)2
Alex-ID
agm003662038
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
219.89
ų
Cell a
6.8256
Å
Cell b
6.8256
Å
Cell c
6.8256
Å
α angle
87.60
°
β angle
121.40
°
γ angle
121.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Al2Ag3)2
Er
1.00 · 9.1%
Al
4.00 · 36.4%
Ag
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-0.0348
eV/atom
Corrected total energy
-37.0354
eV
Raw total energy
-37.0354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Er3Al7Ag2 ErAl5Ag7 Er(AlAg2)4

Computed at

2022-04-26 12:00:00.576599

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: agm003662038).

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 agm003662038
data_agm003662038
_cell_length_a     6.82557
_cell_length_b     6.82557
_cell_length_c     6.82557
_cell_angle_alpha  87.59511
_cell_angle_beta   121.39804
_cell_angle_gamma  121.39804
_cell_volume       219.89268
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 1.00000 0.25496 0.57790 1.00000
  Al2 Al 0.67706 0.42210 0.42210 1.00000
  Al3 Al 1.00000 0.57790 0.25496 1.00000
  Al4 Al 0.32294 0.74504 0.74504 1.00000
  Ag1 Ag 0.00000 0.89995 0.48861 1.00000
  Ag2 Ag 0.00000 0.48861 0.89995 1.00000
  Ag3 Ag 0.58866 0.10005 0.10005 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.41134 0.51139 0.51139 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
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