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ZrAsPd4

Alexandria ALEX

Alex-ID: agm003746047 · Space group: C2/m (#12)

Basic Information

Formula
ZrAsPd4
Alex-ID
agm003746047
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.92
ų
Cell a
4.8706
Å
Cell b
4.8633
Å
Cell c
8.5275
Å
α angle
90.00
°
β angle
91.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAsPd4
Zr
2.00 · 16.7%
As
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1794
eV/atom
Formation energy
-0.4936
eV/atom
Corrected total energy
-73.8610
eV
Raw total energy
-73.8610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
5.8641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1116_spg123

Decomposition

ZrAsPd5 ZrPd3 Zr5As7Pd9

Computed at

2022-04-18 06:45:09.870802

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: agm003746047).

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 agm003746047
data_agm003746047
_cell_length_a     4.87057
_cell_length_b     4.86330
_cell_length_c     8.52749
_cell_angle_alpha  90.00000
_cell_angle_beta   91.55571
_cell_angle_gamma  90.00000
_cell_volume       201.91677
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00756 0.49881 0.16605 1.00000
  Pd2 Pd 0.49244 0.99881 0.83395 1.00000
  Pd3 Pd 0.51538 0.50165 0.33821 1.00000
  Pd4 Pd 0.98462 0.00165 0.66179 1.00000
  Pd5 Pd 0.99244 0.50119 0.83395 1.00000
  Pd6 Pd 0.50756 0.00119 0.16605 1.00000
  Pd7 Pd 0.48462 0.49835 0.66179 1.00000
  Pd8 Pd 0.01538 0.99835 0.33821 1.00000
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