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Zr(Cd3Ag4)2

Alexandria ALEX

Alex-ID: agm006014963 · Space group: P-3 (#147)

Basic Information

Formula
Zr(Cd3Ag4)2
Alex-ID
agm006014963
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
313.33
ų
Cell a
5.6833
Å
Cell b
7.9787
Å
Cell c
7.9787
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Cd3Ag4)2
Zr
1.00 · 6.7%
Cd
6.00 · 40.0%
Ag
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
0.0899
eV/atom
Corrected total energy
-35.5510
eV
Raw total energy
-35.5510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

ZrCdAg CdAg3 CdAg

Computed at

2023-08-31 22:47:03.938992

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: agm006014963).

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 agm006014963
data_agm006014963
_cell_length_a     5.68331
_cell_length_b     7.97873
_cell_length_c     7.97873
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.32838
_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 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.67249 0.65547 0.07560 1.00000
  Cd2 Cd 0.67249 0.92440 0.57987 1.00000
  Cd3 Cd 0.67249 0.42013 0.34453 1.00000
  Cd4 Cd 0.32751 0.34453 0.92440 1.00000
  Cd5 Cd 0.32751 0.07560 0.42013 1.00000
  Cd6 Cd 0.32751 0.57987 0.65547 1.00000
  Ag1 Ag 0.84416 0.03589 0.29364 1.00000
  Ag2 Ag 0.84416 0.70636 0.74225 1.00000
  Ag3 Ag 0.84416 0.25775 0.96411 1.00000
  Ag4 Ag 0.15584 0.96411 0.70636 1.00000
  Ag5 Ag 0.15584 0.29364 0.25775 1.00000
  Ag6 Ag 0.15584 0.74225 0.03589 1.00000
  Ag7 Ag 0.73062 0.33333 0.66667 1.00000
  Ag8 Ag 0.26938 0.66667 0.33333 1.00000
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