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ZrCrPd6

Alexandria ALEX

Alex-ID: agm069427643 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ZrCrPd6
Alex-ID
agm069427643
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
504.40
ų
Cell a
6.8939
Å
Cell b
6.8939
Å
Cell c
11.2818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCrPd6
Zr
4.00 · 12.5%
Cr
4.00 · 12.5%
Pd
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.4473
eV/atom
Corrected total energy
-211.6271
eV
Raw total energy
-211.6271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
29.6215
Total magnetisation
12.1129
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

Zr2CrPd9 ZrPd5 Cr3Pd5

Computed at

2024-10-26 15:57:54.564603

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: agm069427643).

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 agm069427643
data_agm069427643
_cell_length_a     6.89388
_cell_length_b     6.89388
_cell_length_c     11.28183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.82485
_cell_volume       504.39847
_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 0.24771 0.75229 0.50000 1.00000
  Zr2 Zr 0.75229 0.24771 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.75433 1.00000
  Zr4 Zr 0.00000 0.00000 0.24567 1.00000
  Cr1 Cr 0.24318 0.75682 0.00000 1.00000
  Cr2 Cr 0.75682 0.24318 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.75682 1.00000
  Cr4 Cr 0.50000 0.50000 0.24318 1.00000
  Pd1 Pd 0.24992 0.75008 0.75211 1.00000
  Pd2 Pd 0.87257 0.62137 0.87643 1.00000
  Pd3 Pd 0.12743 0.37863 0.87643 1.00000
  Pd4 Pd 0.75008 0.24992 0.75211 1.00000
  Pd5 Pd 0.37863 0.12743 0.87643 1.00000
  Pd6 Pd 0.62137 0.87257 0.87643 1.00000
  Pd7 Pd 0.50000 0.50000 0.50000 1.00000
  Pd8 Pd 0.12902 0.37739 0.62677 1.00000
  Pd9 Pd 0.37739 0.12902 0.62677 1.00000
  Pd10 Pd 0.24992 0.75008 0.24789 1.00000
  Pd11 Pd 0.87098 0.62261 0.37323 1.00000
  Pd12 Pd 0.12902 0.37739 0.37323 1.00000
  Pd13 Pd 0.75008 0.24992 0.24789 1.00000
  Pd14 Pd 0.37739 0.12902 0.37323 1.00000
  Pd15 Pd 0.62261 0.87098 0.37323 1.00000
  Pd16 Pd 0.50000 0.50000 0.00000 1.00000
  Pd17 Pd 0.12743 0.37863 0.12357 1.00000
  Pd18 Pd 0.37863 0.12743 0.12357 1.00000
  Pd19 Pd 0.00000 0.00000 0.50000 1.00000
  Pd20 Pd 0.62261 0.87098 0.62677 1.00000
  Pd21 Pd 0.87098 0.62261 0.62677 1.00000
  Pd22 Pd 0.00000 0.00000 0.00000 1.00000
  Pd23 Pd 0.62137 0.87257 0.12357 1.00000
  Pd24 Pd 0.87257 0.62137 0.12357 1.00000
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