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Zr2AlAg6

Alexandria ALEX

Alex-ID: agm012855593 · Space group: C2/m (#12)

Basic Information

Formula
Zr2AlAg6
Alex-ID
agm012855593
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.14
ų
Cell a
6.7268
Å
Cell b
6.7268
Å
Cell c
6.8468
Å
α angle
70.41
°
β angle
70.41
°
γ angle
35.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlAg6
Zr
2.00 · 22.2%
Al
1.00 · 11.1%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.0405
eV/atom
Corrected total energy
-38.3140
eV
Raw total energy
-38.3140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_100_spg2

Decomposition

Zr4Al3 Ag ZrAg

Computed at

2024-06-24 11:53:07.370701

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: agm012855593).

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 agm012855593
data_agm012855593
_cell_length_a     6.72675
_cell_length_b     6.72675
_cell_length_c     6.84679
_cell_angle_alpha  70.40639
_cell_angle_beta   70.40639
_cell_angle_gamma  35.68698
_cell_volume       169.14415
_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 0.94029 0.94029 0.32693 1.00000
  Zr2 Zr 0.05971 0.05971 0.67307 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.38815 0.38815 0.66644 1.00000
  Ag2 Ag 0.61185 0.61185 0.33356 1.00000
  Ag3 Ag 0.72475 0.72475 0.67443 1.00000
  Ag4 Ag 0.16333 0.16333 0.00775 1.00000
  Ag5 Ag 0.27525 0.27525 0.32557 1.00000
  Ag6 Ag 0.83667 0.83667 0.99225 1.00000
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