Navigation

HEAS Data Platform · Materials Science Database

Y(ErAg3)2

Alexandria ALEX

Alex-ID: agm005713470 · Space group: C2/m (#12)

Basic Information

Formula
Y(ErAg3)2
Alex-ID
agm005713470
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.08
ų
Cell a
5.3059
Å
Cell b
5.2802
Å
Cell c
8.4451
Å
α angle
71.78
°
β angle
81.07
°
γ angle
60.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ErAg3)2
Y
1.00 · 11.1%
Er
2.00 · 22.2%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.2575
eV/atom
Corrected total energy
-35.0134
eV
Raw total energy
-35.0134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1747_spg12

Decomposition

Y3ErAg8 ErAg2

Computed at

2023-07-10 15:13:28.085797

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: agm005713470).

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 agm005713470
data_agm005713470
_cell_length_a     5.30588
_cell_length_b     5.28018
_cell_length_c     8.44508
_cell_angle_alpha  71.78288
_cell_angle_beta   81.07042
_cell_angle_gamma  60.23018
_cell_volume       195.07918
_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 0.50000 1.00000
  Er1 Er 0.50000 0.83483 0.83034 1.00000
  Er2 Er 0.50000 0.16517 0.16966 1.00000
  Ag1 Ag 0.16588 0.83204 0.16527 1.00000
  Ag2 Ag 0.83412 0.50269 0.16527 1.00000
  Ag3 Ag 0.83412 0.16796 0.83473 1.00000
  Ag4 Ag 0.16588 0.49731 0.83473 1.00000
  Ag5 Ag 0.32459 0.33657 0.50000 1.00000
  Ag6 Ag 0.67541 0.66343 0.50000 1.00000
Get direct link