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Zr4Ag5

Alexandria ALEX

Alex-ID: agm005524924 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Zr4Ag5
Alex-ID
agm005524924
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
363.56
ų
Cell a
8.4175
Å
Cell b
8.4175
Å
Cell c
5.9250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Ag5
Zr
8.00 · 44.4%
Ag
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
0.0689
eV/atom
Corrected total energy
-95.6567
eV
Raw total energy
-95.6567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8874
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

ZrAg Ag

Computed at

2023-08-14 00:41:52

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: agm005524924).

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 agm005524924
data_agm005524924
_cell_length_a     8.41746
_cell_length_b     8.41746
_cell_length_c     5.92499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       363.56326
_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 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.67540 0.32460 0.25000 1.00000
  Zr4 Zr 0.00000 0.67540 0.25000 1.00000
  Zr5 Zr 0.32460 0.00000 0.25000 1.00000
  Zr6 Zr 0.32460 0.67540 0.75000 1.00000
  Zr7 Zr 0.00000 0.32460 0.75000 1.00000
  Zr8 Zr 0.67540 0.00000 0.75000 1.00000
  Ag1 Ag 0.34272 0.65728 0.25000 1.00000
  Ag2 Ag 0.00000 0.34272 0.25000 1.00000
  Ag3 Ag 0.65728 0.00000 0.25000 1.00000
  Ag4 Ag 0.65728 0.34272 0.75000 1.00000
  Ag5 Ag 0.00000 0.65728 0.75000 1.00000
  Ag6 Ag 0.34272 0.00000 0.75000 1.00000
  Ag7 Ag 0.33333 0.33333 0.00000 1.00000
  Ag8 Ag 0.66667 0.66667 0.50000 1.00000
  Ag9 Ag 0.66667 0.66667 0.00000 1.00000
  Ag10 Ag 0.33333 0.33333 0.50000 1.00000
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