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Zr6Co2Pd

Alexandria ALEX

Alex-ID: agm005806953 · Space group: Immm (#71)

Basic Information

Formula
Zr6Co2Pd
Alex-ID
agm005806953
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.25
ų
Cell a
7.7228
Å
Cell b
7.7228
Å
Cell c
7.7228
Å
α angle
102.41
°
β angle
114.80
°
γ angle
111.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Co2Pd
Zr
12.00 · 66.7%
Co
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.2924
eV/atom
Corrected total energy
-146.7211
eV
Raw total energy
-146.7211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
20.8371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Zr7Co3 Zr3CoPd2 Zr2Pd

Computed at

2023-07-06 21:50:26.188917

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: agm005806953).

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 agm005806953
data_agm005806953
_cell_length_a     7.72275
_cell_length_b     7.72275
_cell_length_c     7.72275
_cell_angle_alpha  102.41242
_cell_angle_beta   114.79938
_cell_angle_gamma  111.44517
_cell_volume       350.25280
_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 0.51423 0.81288 0.70135 1.00000
  Zr2 Zr 0.48577 0.18712 0.29865 1.00000
  Zr3 Zr 0.11153 0.81288 0.29865 1.00000
  Zr4 Zr 0.88847 0.18712 0.70135 1.00000
  Zr5 Zr 0.80290 0.03493 0.23203 1.00000
  Zr6 Zr 0.19710 0.96507 0.76797 1.00000
  Zr7 Zr 0.19710 0.42912 0.23203 1.00000
  Zr8 Zr 0.80290 0.57088 0.76797 1.00000
  Zr9 Zr 0.69761 0.32854 0.02616 1.00000
  Zr10 Zr 0.30239 0.67146 0.97384 1.00000
  Zr11 Zr 0.30239 0.32854 0.63093 1.00000
  Zr12 Zr 0.69761 0.67146 0.36907 1.00000
  Co1 Co 0.50000 0.12877 0.62877 1.00000
  Co2 Co 0.50000 0.87123 0.37123 1.00000
  Co3 Co 0.65527 0.65527 1.00000 1.00000
  Co4 Co 0.34473 0.34473 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
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