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Zr2PdC

Alexandria ALEX

Alex-ID: agm002805624 · Space group: I-42d (#122)

Basic Information

Formula
Zr2PdC
Alex-ID
agm002805624
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
146.94
ų
Cell a
6.3948
Å
Cell b
6.3948
Å
Cell c
5.7756
Å
α angle
56.39
°
β angle
56.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2PdC
C
2.00 · 25.0%
Zr
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5261
eV/atom
Formation energy
-0.2258
eV/atom
Corrected total energy
-64.8321
eV
Raw total energy
-64.8321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Zr3PdC Zr7Pd10 Zr6C5

Computed at

2016-12-12 04:34:53

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: agm002805624).

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 agm002805624
data_agm002805624
_cell_length_a     6.39483
_cell_length_b     6.39483
_cell_length_c     5.77560
_cell_angle_alpha  56.38512
_cell_angle_beta   56.38512
_cell_angle_gamma  90.00000
_cell_volume       146.93714
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.56191 0.12500 0.25000 1.00000
  Zr2 Zr 0.18809 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.43809 0.75000 1.00000
  Zr4 Zr 0.87500 0.81191 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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