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ZrAg2

Alexandria ALEX

Alex-ID: agm005459977 · Space group: I4_1/amd (#141)

Basic Information

Formula
ZrAg2
Alex-ID
agm005459977
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
121.24
ų
Cell a
14.0349
Å
Cell b
14.0349
Å
Cell c
14.0349
Å
α angle
167.91
°
β angle
167.91
°
γ angle
17.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAg2
Zr
2.00 · 33.3%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
0.0806
eV/atom
Corrected total energy
-28.0175
eV
Raw total energy
-28.0175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.1419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

ZrAg Ag

Computed at

2023-03-22 03:49:27.229198

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: agm005459977).

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 agm005459977
data_agm005459977
_cell_length_a     14.03490
_cell_length_b     14.03490
_cell_length_c     14.03490
_cell_angle_alpha  167.91167
_cell_angle_beta   167.91167
_cell_angle_gamma  17.12749
_cell_volume       121.23683
_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 0.75000 0.25000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.41956 0.41956 0.00000 1.00000
  Ag2 Ag 0.58044 0.58044 0.00000 1.00000
  Ag3 Ag 0.16956 0.66956 0.50000 1.00000
  Ag4 Ag 0.33044 0.83044 0.50000 1.00000
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