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ZrAgPd2

Alexandria ALEX

Alex-ID: agm005706775 · Space group: Pmmn (#59)

Basic Information

Formula
ZrAgPd2
Alex-ID
agm005706775
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
137.79
ų
Cell a
4.7644
Å
Cell b
4.9797
Å
Cell c
5.8076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAgPd2
Zr
2.00 · 25.0%
Ag
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.5350
eV/atom
Corrected total energy
-47.8499
eV
Raw total energy
-47.8499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4687_spg1

Decomposition

ZrAgPd ZrPd3 Ag

Computed at

2023-07-13 18:50:40.164387

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: agm005706775).

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 agm005706775
data_agm005706775
_cell_length_a     4.76442
_cell_length_b     4.97970
_cell_length_c     5.80765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.78874
_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 0.67342 0.50000 1.00000
  Zr2 Zr 0.00000 0.32658 0.00000 1.00000
  Ag1 Ag 0.00000 0.31436 0.50000 1.00000
  Ag2 Ag 0.50000 0.68564 0.00000 1.00000
  Pd1 Pd 0.50000 0.17724 0.24965 1.00000
  Pd2 Pd 0.50000 0.17724 0.75035 1.00000
  Pd3 Pd 0.00000 0.82276 0.74965 1.00000
  Pd4 Pd 0.00000 0.82276 0.25035 1.00000
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