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Zr2AlAg3

Alexandria ALEX

Alex-ID: agm015948974 · Space group: Fmmm (#69)

Basic Information

Formula
Zr2AlAg3
Alex-ID
agm015948974
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
225.87
ų
Cell a
5.5597
Å
Cell b
5.5597
Å
Cell c
8.7026
Å
α angle
80.00
°
β angle
100.00
°
γ angle
62.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlAg3
Zr
4.00 · 33.3%
Al
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.1637
eV/atom
Corrected total energy
-60.7556
eV
Raw total energy
-60.7555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
6.2300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1808_spg15

Decomposition

Zr4Al3 Ag ZrAg

Computed at

2025-04-13 12:41:38

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: agm015948974).

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 agm015948974
data_agm015948974
_cell_length_a     5.55968
_cell_length_b     5.55968
_cell_length_c     8.70256
_cell_angle_alpha  80.00371
_cell_angle_beta   99.99629
_cell_angle_gamma  62.91720
_cell_volume       225.86503
_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 0.25012 0.25012 0.00000 1.00000
  Zr2 Zr 0.24763 0.75237 0.50011 1.00000
  Zr3 Zr 0.74988 0.74988 0.00000 1.00000
  Zr4 Zr 0.75237 0.24763 0.49989 1.00000
  Al1 Al 0.66691 0.33309 0.83376 1.00000
  Al2 Al 0.33309 0.66691 0.16624 1.00000
  Ag1 Ag 0.82874 0.65945 0.66974 1.00000
  Ag2 Ag 0.65945 0.82874 0.33026 1.00000
  Ag3 Ag 0.17126 0.34055 0.33026 1.00000
  Ag4 Ag 0.34055 0.17126 0.66974 1.00000
  Ag5 Ag 0.16936 0.83064 0.83823 1.00000
  Ag6 Ag 0.83064 0.16936 0.16177 1.00000
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