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Er2In3Ag

Alexandria ALEX

Alex-ID: agm005636722 · Space group: Fmmm (#69)

Basic Information

Formula
Er2In3Ag
Alex-ID
agm005636722
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
289.90
ų
Cell a
6.0134
Å
Cell b
6.0134
Å
Cell c
9.1786
Å
α angle
102.67
°
β angle
102.67
°
γ angle
109.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2In3Ag
Er
4.00 · 33.3%
In
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.3688
eV/atom
Corrected total energy
-44.9970
eV
Raw total energy
-44.9970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
8.2965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_869_spg69

Decomposition

ErIn2 ErInAg

Computed at

2023-08-07 02:38:28.537984

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: agm005636722).

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 agm005636722
data_agm005636722
_cell_length_a     6.01335
_cell_length_b     6.01335
_cell_length_c     9.17857
_cell_angle_alpha  102.67473
_cell_angle_beta   102.67472
_cell_angle_gamma  109.27982
_cell_volume       289.89616
_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 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.74784 0.74784 1.00000 1.00000
  Er3 Er 0.75000 0.25000 0.50000 1.00000
  Er4 Er 0.25216 0.25216 0.00000 1.00000
  In1 In 0.34107 0.82979 0.17086 1.00000
  In2 In 0.17021 0.65893 0.82914 1.00000
  In3 In 0.65893 0.17021 0.82914 1.00000
  In4 In 0.82979 0.34107 0.17086 1.00000
  In5 In 0.16922 0.16922 0.33844 1.00000
  In6 In 0.83078 0.83078 0.66156 1.00000
  Ag1 Ag 0.66772 0.66772 0.33543 1.00000
  Ag2 Ag 0.33228 0.33228 0.66457 1.00000
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