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Y3ErAg4

Alexandria ALEX

Alex-ID: agm014459052 · Space group: R-3m (#166)

Basic Information

Formula
Y3ErAg4
Alex-ID
agm014459052
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.11
ų
Cell a
8.9163
Å
Cell b
8.9163
Å
Cell c
8.9163
Å
α angle
33.48
°
β angle
33.48
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ErAg4
Y
3.00 · 37.5%
Er
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.3321
eV/atom
Corrected total energy
-38.0138
eV
Raw total energy
-38.0138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
4.3998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1304_spg166

Decomposition

Y2ErAg3 Y4ErAg5

Computed at

2024-11-13 22:44:41.225231

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: agm014459052).

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 agm014459052
data_agm014459052
_cell_length_a     8.91635
_cell_length_b     8.91635
_cell_length_c     8.91635
_cell_angle_alpha  33.47935
_cell_angle_beta   33.47935
_cell_angle_gamma  33.47935
_cell_volume       192.11190
_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
  Y1 Y 0.25031 0.25031 0.25031 1.00000
  Y2 Y 0.74969 0.74969 0.74969 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.87575 0.87575 0.87575 1.00000
  Ag2 Ag 0.37435 0.37435 0.37435 1.00000
  Ag3 Ag 0.12425 0.12425 0.12425 1.00000
  Ag4 Ag 0.62565 0.62565 0.62565 1.00000
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