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Zr3(ZnPd2)2

Alexandria ALEX

Alex-ID: agm005646396 · Space group: C2/m (#12)

Basic Information

Formula
Zr3(ZnPd2)2
Alex-ID
agm005646396
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.87
ų
Cell a
4.7083
Å
Cell b
4.7544
Å
Cell c
8.3491
Å
α angle
98.75
°
β angle
90.00
°
γ angle
119.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(ZnPd2)2
Zr
3.00 · 33.3%
Zn
2.00 · 22.2%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.5708
eV/atom
Corrected total energy
-54.1098
eV
Raw total energy
-54.1098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.4111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_273_spg12

Decomposition

ZrZnPd Zr7Pd10 ZrPd3

Computed at

2023-06-29 07:24:29.639200

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: agm005646396).

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 agm005646396
data_agm005646396
_cell_length_a     4.70829
_cell_length_b     4.75444
_cell_length_c     8.34911
_cell_angle_alpha  98.74653
_cell_angle_beta   90.00000
_cell_angle_gamma  119.67938
_cell_volume       159.87167
_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 0.62740 0.25481 0.73684 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.37260 0.74519 0.26316 1.00000
  Zn1 Zn 0.72644 0.45288 0.40252 1.00000
  Zn2 Zn 0.27356 0.54712 0.59748 1.00000
  Pd1 Pd 0.68416 0.36832 0.07664 1.00000
  Pd2 Pd 0.31584 0.63168 0.92336 1.00000
  Pd3 Pd 0.95249 0.90498 0.66229 1.00000
  Pd4 Pd 0.04751 0.09502 0.33771 1.00000
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