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ErSiAg

Alexandria ALEX

Alex-ID: agm017706426 · Space group: C2/m (#12)

Basic Information

Formula
ErSiAg
Alex-ID
agm017706426
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.12
ų
Cell a
5.5526
Å
Cell b
5.5526
Å
Cell c
7.0624
Å
α angle
54.93
°
β angle
125.07
°
γ angle
135.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSiAg
Er
2.00 · 33.3%
Si
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.5311
eV/atom
Corrected total energy
-28.8610
eV
Raw total energy
-28.8610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
2.2152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

ErSiAg

Computed at

2025-04-14 13:02:54

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: agm017706426).

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 agm017706426
data_agm017706426
_cell_length_a     5.55265
_cell_length_b     5.55265
_cell_length_c     7.06243
_cell_angle_alpha  54.93435
_cell_angle_beta   125.06565
_cell_angle_gamma  135.78941
_cell_volume       119.11879
_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 0.43777 0.56223 0.18835 1.00000
  Er2 Er 0.56223 0.43777 0.81165 1.00000
  Si1 Si 0.14527 0.85473 0.16404 1.00000
  Si2 Si 0.85473 0.14527 0.83596 1.00000
  Ag1 Ag 0.17426 0.82574 0.58712 1.00000
  Ag2 Ag 0.82574 0.17426 0.41288 1.00000
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