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Sr2YAg3

Alexandria ALEX

Alex-ID: agm020906770 · Space group: Imma (#74)

Basic Information

Formula
Sr2YAg3
Alex-ID
agm020906770
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
336.11
ų
Cell a
9.3586
Å
Cell b
9.3586
Å
Cell c
7.7028
Å
α angle
65.71
°
β angle
114.29
°
γ angle
146.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2YAg3
Sr
4.00 · 33.3%
Y
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.2638
eV/atom
Corrected total energy
-39.9572
eV
Raw total energy
-39.9572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
9.6640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4613_spg9

Decomposition

YAg SrAg

Computed at

2025-04-14 08:38:50

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: agm020906770).

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 agm020906770
data_agm020906770
_cell_length_a     9.35860
_cell_length_b     9.35860
_cell_length_c     7.70282
_cell_angle_alpha  65.71249
_cell_angle_beta   114.28751
_cell_angle_gamma  146.51748
_cell_volume       336.10617
_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
  Sr1 Sr 0.33103 0.66897 0.58110 1.00000
  Sr2 Sr 0.00435 0.99565 0.25438 1.00000
  Sr3 Sr 0.66897 0.33103 0.41890 1.00000
  Sr4 Sr 0.99565 0.00435 0.74562 1.00000
  Y1 Y 0.66465 0.33535 0.91453 1.00000
  Y2 Y 0.33535 0.66465 0.08547 1.00000
  Ag1 Ag 0.82534 0.17466 0.28515 1.00000
  Ag2 Ag 0.17467 0.82533 0.13436 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.17466 0.82534 0.71485 1.00000
  Ag5 Ag 0.50000 0.50000 0.50000 1.00000
  Ag6 Ag 0.82533 0.17467 0.86564 1.00000
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