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ZrAg

Alexandria ALEX

Alex-ID: agm005498508 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrAg
Alex-ID
agm005498508
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
172.90
ų
Cell a
4.6865
Å
Cell b
4.6865
Å
Cell c
9.0900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAg
Zr
4.00 · 50.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3878
eV/atom
Formation energy
0.2759
eV/atom
Corrected total energy
-43.3901
eV
Raw total energy
-43.3901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

ZrAg

Computed at

2023-03-19 05:15:54.372594

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: agm005498508).

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 agm005498508
data_agm005498508
_cell_length_a     4.68653
_cell_length_b     4.68653
_cell_length_c     9.09001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.90088
_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 0.33333 0.66667 0.09747 1.00000
  Zr2 Zr 0.66667 0.33333 0.59747 1.00000
  Zr3 Zr 0.66667 0.33333 0.90253 1.00000
  Zr4 Zr 0.33333 0.66667 0.40253 1.00000
  Ag1 Ag 0.00000 0.00000 0.25000 1.00000
  Ag2 Ag 0.00000 0.00000 0.75000 1.00000
  Ag3 Ag 0.33333 0.66667 0.75000 1.00000
  Ag4 Ag 0.66667 0.33333 0.25000 1.00000
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