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Zr3(Si2Pd)2

Alexandria ALEX

Alex-ID: agm005647065 · Space group: C2/m (#12)

Basic Information

Formula
Zr3(Si2Pd)2
Alex-ID
agm005647065
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.82
ų
Cell a
3.9847
Å
Cell b
5.5050
Å
Cell c
7.9281
Å
α angle
109.09
°
β angle
90.00
°
γ angle
111.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(Si2Pd)2
Zr
3.00 · 33.3%
Si
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-0.8323
eV/atom
Corrected total energy
-65.2130
eV
Raw total energy
-65.2130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
4.0848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_373_spg12

Decomposition

ZrSi2 ZrSiPd

Computed at

2023-06-28 09:16:10.388176

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: agm005647065).

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 agm005647065
data_agm005647065
_cell_length_a     3.98467
_cell_length_b     5.50502
_cell_length_c     7.92809
_cell_angle_alpha  109.08723
_cell_angle_beta   90.00000
_cell_angle_gamma  111.21770
_cell_volume       151.81745
_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 0.62441 0.24881 0.69786 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.37559 0.75119 0.30214 1.00000
  Si1 Si 0.72014 0.44029 0.06306 1.00000
  Si2 Si 0.27986 0.55971 0.93694 1.00000
  Si3 Si 0.91841 0.83682 0.58100 1.00000
  Si4 Si 0.08159 0.16318 0.41900 1.00000
  Pd1 Pd 0.67227 0.34455 0.33376 1.00000
  Pd2 Pd 0.32773 0.65545 0.66624 1.00000
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