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Zr7(CoPd)2

Alexandria ALEX

Alex-ID: agm008239359 · Space group: Imm2 (#44)

Basic Information

Formula
Zr7(CoPd)2
Alex-ID
agm008239359
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
219.25
ų
Cell a
8.7088
Å
Cell b
8.7088
Å
Cell c
8.7088
Å
α angle
157.89
°
β angle
117.36
°
γ angle
67.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7(CoPd)2
Zr
7.00 · 63.6%
Co
2.00 · 18.2%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.2897
eV/atom
Corrected total energy
-87.6570
eV
Raw total energy
-87.6570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.9666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_766_spg44

Decomposition

Zr7Co3 Zr3CoPd2 Zr2Pd

Computed at

2024-03-10 10:06:38.127840

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: agm008239359).

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 agm008239359
data_agm008239359
_cell_length_a     8.70877
_cell_length_b     8.70877
_cell_length_c     8.70877
_cell_angle_alpha  157.88795
_cell_angle_beta   117.35580
_cell_angle_gamma  67.29639
_cell_volume       219.25312
_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 0.70353 0.81987 0.88365 1.00000
  Zr2 Zr 0.15171 0.88517 0.26654 1.00000
  Zr3 Zr 0.00176 0.50000 0.50176 1.00000
  Zr4 Zr 0.71453 0.60582 0.10870 1.00000
  Zr5 Zr 0.50288 0.39418 0.10870 1.00000
  Zr6 Zr 0.06378 0.18013 0.88365 1.00000
  Zr7 Zr 0.38137 0.11483 0.26654 1.00000
  Co1 Co 0.76470 0.00000 0.76470 1.00000
  Co2 Co 0.37112 0.50000 0.87112 1.00000
  Pd1 Pd 0.33300 0.73374 0.59926 1.00000
  Pd2 Pd 0.86552 0.26626 0.59926 1.00000
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