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Zr(CuAg3)2

Alexandria ALEX

Alex-ID: agm097447239 · Space group: Pm (#6)

Basic Information

Formula
Zr(CuAg3)2
Alex-ID
agm097447239
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
160.88
ų
Cell a
5.6974
Å
Cell b
4.3617
Å
Cell c
6.5348
Å
α angle
90.00
°
β angle
82.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(CuAg3)2
Zr
1.00 · 11.1%
Cu
2.00 · 22.2%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1753
eV/atom
Formation energy
0.1269
eV/atom
Corrected total energy
-32.8331
eV
Raw total energy
-32.8331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
4.2399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_70_spg2

Decomposition

ZrCu4Ag Ag ZrAg

Computed at

2025-04-06 20:46:35

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: agm097447239).

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 agm097447239
data_agm097447239
_cell_length_a     5.69744
_cell_length_b     4.36169
_cell_length_c     6.53477
_cell_angle_alpha  90.00000
_cell_angle_beta   82.16404
_cell_angle_gamma  90.00000
_cell_volume       160.87579
_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 0.28224 0.00000 0.27481 1.00000
  Cu1 Cu 0.21767 0.50000 0.97437 1.00000
  Cu2 Cu 0.99990 0.50000 0.32301 1.00000
  Ag1 Ag 0.93624 0.00000 0.98761 1.00000
  Ag2 Ag 0.37418 0.50000 0.56440 1.00000
  Ag3 Ag 0.74235 0.00000 0.43796 1.00000
  Ag4 Ag 0.85258 0.50000 0.71674 1.00000
  Ag5 Ag 0.62259 0.50000 0.13665 1.00000
  Ag6 Ag 0.47224 0.00000 0.83445 1.00000
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