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YEr3Ag4

Alexandria ALEX

Alex-ID: agm015409590 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
YEr3Ag4
Alex-ID
agm015409590
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.81
ų
Cell a
8.8673
Å
Cell b
8.8673
Å
Cell c
8.8673
Å
α angle
33.46
°
β angle
33.46
°
γ angle
33.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3Ag4
Y
1.00 · 12.5%
Er
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.3338
eV/atom
Corrected total energy
-34.2271
eV
Raw total energy
-34.2271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
3.7983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

YEr4Ag5 YEr2Ag3

Computed at

2024-11-01 11:14:28.829106

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: agm015409590).

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 agm015409590
data_agm015409590
_cell_length_a     8.86734
_cell_length_b     8.86734
_cell_length_c     8.86734
_cell_angle_alpha  33.46454
_cell_angle_beta   33.46454
_cell_angle_gamma  33.46454
_cell_volume       188.80890
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.24971 0.24971 0.24971 1.00000
  Er2 Er 0.75029 0.75029 0.75029 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.87422 0.87422 0.87422 1.00000
  Ag2 Ag 0.37583 0.37583 0.37583 1.00000
  Ag3 Ag 0.12578 0.12578 0.12578 1.00000
  Ag4 Ag 0.62417 0.62417 0.62417 1.00000
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