Navigation

HEAS Data Platform · Materials Science Database

BaY2Ag3

Alexandria ALEX

Alex-ID: agm017185044 · Space group: P-1 (#2)

Basic Information

Formula
BaY2Ag3
Alex-ID
agm017185044
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
338.85
ų
Cell a
6.4015
Å
Cell b
7.7137
Å
Cell c
8.2563
Å
α angle
71.76
°
β angle
63.62
°
γ angle
71.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaY2Ag3
Ba
2.00 · 16.7%
Y
4.00 · 33.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.2055
eV/atom
Corrected total energy
-49.2715
eV
Raw total energy
-49.2715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
11.0527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1815_spg15

Decomposition

YAg BaAg

Computed at

2025-04-14 14:29:08

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: agm017185044).

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 agm017185044
data_agm017185044
_cell_length_a     6.40154
_cell_length_b     7.71374
_cell_length_c     8.25630
_cell_angle_alpha  71.75638
_cell_angle_beta   63.61598
_cell_angle_gamma  71.27519
_cell_volume       338.84794
_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
  Ba1 Ba 0.50456 0.22075 0.57178 1.00000
  Ba2 Ba 0.49544 0.77925 0.42822 1.00000
  Y1 Y 0.81061 0.44788 0.77671 1.00000
  Y2 Y 0.89311 0.88958 0.88048 1.00000
  Y3 Y 0.10689 0.11042 0.11952 1.00000
  Y4 Y 0.18939 0.55212 0.22329 1.00000
  Ag1 Ag 0.93496 0.82105 0.51394 1.00000
  Ag2 Ag 0.06504 0.17895 0.48606 1.00000
  Ag3 Ag 0.43609 0.80760 0.87455 1.00000
  Ag4 Ag 0.75572 0.49824 0.13455 1.00000
  Ag5 Ag 0.24428 0.50176 0.86545 1.00000
  Ag6 Ag 0.56391 0.19240 0.12545 1.00000
Get direct link