Navigation

HEAS Data Platform · Materials Science Database

Zr3Ag2

Alexandria ALEX

Alex-ID: agm005408152 · Space group: R-3m (#166)

Basic Information

Formula
Zr3Ag2
Alex-ID
agm005408152
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.09
ų
Cell a
12.9727
Å
Cell b
12.9727
Å
Cell c
12.9727
Å
α angle
13.60
°
β angle
13.60
°
γ angle
13.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ag2
Zr
3.00 · 60.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1961
eV/atom
Formation energy
0.0900
eV/atom
Corrected total energy
-30.8969
eV
Raw total energy
-30.8969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
6.6201
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Zr2Ag ZrAg

Computed at

2023-03-17 22:44:12.550978

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: agm005408152).

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 agm005408152
data_agm005408152
_cell_length_a     12.97267
_cell_length_b     12.97267
_cell_length_c     12.97267
_cell_angle_alpha  13.60413
_cell_angle_beta   13.60413
_cell_angle_gamma  13.60413
_cell_volume       105.09310
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.79814 0.79814 0.79814 1.00000
  Zr3 Zr 0.20186 0.20186 0.20186 1.00000
  Ag1 Ag 0.60082 0.60082 0.60082 1.00000
  Ag2 Ag 0.39918 0.39918 0.39918 1.00000
Get direct link