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Zr3(AgPd2)2

Alexandria ALEX

Alex-ID: agm005686527 · Space group: C2/c (#15)

Basic Information

Formula
Zr3(AgPd2)2
Alex-ID
agm005686527
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
325.82
ų
Cell a
5.0069
Å
Cell b
8.3036
Å
Cell c
8.3036
Å
α angle
73.33
°
β angle
82.09
°
γ angle
82.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(AgPd2)2
Zr
6.00 · 33.3%
Ag
4.00 · 22.2%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.4812
eV/atom
Corrected total energy
-112.8981
eV
Raw total energy
-112.8981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
10.5742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Zr7Pd10 ZrAgPd ZrPd3

Computed at

2023-06-29 07:58:01.771705

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: agm005686527).

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 agm005686527
data_agm005686527
_cell_length_a     5.00689
_cell_length_b     8.30358
_cell_length_c     8.30358
_cell_angle_alpha  73.33351
_cell_angle_beta   82.09111
_cell_angle_gamma  82.09111
_cell_volume       325.81786
_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 0.08754 0.95436 0.71499 1.00000
  Zr2 Zr 0.41246 0.28501 0.04564 1.00000
  Zr3 Zr 0.91246 0.04564 0.28501 1.00000
  Zr4 Zr 0.58754 0.71499 0.95436 1.00000
  Zr5 Zr 0.25000 0.36207 0.63793 1.00000
  Zr6 Zr 0.75000 0.63793 0.36207 1.00000
  Ag1 Ag 0.20129 0.73338 0.48997 1.00000
  Ag2 Ag 0.29871 0.51003 0.26662 1.00000
  Ag3 Ag 0.79871 0.26662 0.51003 1.00000
  Ag4 Ag 0.70129 0.48997 0.73338 1.00000
  Pd1 Pd 0.53193 0.06745 0.82115 1.00000
  Pd2 Pd 0.96807 0.17885 0.93255 1.00000
  Pd3 Pd 0.46807 0.93255 0.17885 1.00000
  Pd4 Pd 0.03193 0.82115 0.06745 1.00000
  Pd5 Pd 0.64817 0.85162 0.59180 1.00000
  Pd6 Pd 0.85183 0.40820 0.14838 1.00000
  Pd7 Pd 0.35183 0.14838 0.40820 1.00000
  Pd8 Pd 0.14817 0.59180 0.85162 1.00000
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