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YEr2Ag3

Alexandria ALEX

Alex-ID: agm017668314 · Space group: Cmmm (#65)

Basic Information

Formula
YEr2Ag3
Alex-ID
agm017668314
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
284.15
ų
Cell a
8.0397
Å
Cell b
8.0397
Å
Cell c
7.3364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2Ag3
Y
2.00 · 16.7%
Er
4.00 · 33.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.3337
eV/atom
Corrected total energy
-52.2892
eV
Raw total energy
-52.2892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
6.8916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

YEr2Ag3

Computed at

2024-11-26 13:40:03.751803

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: agm017668314).

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 agm017668314
data_agm017668314
_cell_length_a     8.03968
_cell_length_b     8.03968
_cell_length_c     7.33642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18642
_cell_volume       284.14739
_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 0.33372 0.66628 0.50000 1.00000
  Y2 Y 0.66628 0.33372 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.33288 0.66712 0.00000 1.00000
  Er4 Er 0.66712 0.33288 0.00000 1.00000
  Ag1 Ag 0.83458 0.16542 0.24489 1.00000
  Ag2 Ag 0.50000 0.50000 0.75365 1.00000
  Ag3 Ag 0.16542 0.83458 0.75511 1.00000
  Ag4 Ag 0.83458 0.16542 0.75511 1.00000
  Ag5 Ag 0.16542 0.83458 0.24489 1.00000
  Ag6 Ag 0.50000 0.50000 0.24635 1.00000
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