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Cr2PdN

Alexandria ALEX

Alex-ID: agm002860751 · Space group: I-42d (#122)

Basic Information

Formula
Cr2PdN
Alex-ID
agm002860751
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
94.73
ų
Cell a
5.9867
Å
Cell b
5.9867
Å
Cell c
4.9907
Å
α angle
53.15
°
β angle
53.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2PdN
Cr
4.00 · 50.0%
Pd
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3856
eV/atom
Formation energy
-0.0270
eV/atom
Corrected total energy
-65.0003
eV
Raw total energy
-65.0003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0010
Total magnetisation
1.8510
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Cr2N CrPd3 CrN

Computed at

2016-11-03 23:38:20

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: agm002860751).

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 agm002860751
data_agm002860751
_cell_length_a     5.98674
_cell_length_b     5.98674
_cell_length_c     4.99069
_cell_angle_alpha  53.14509
_cell_angle_beta   53.14509
_cell_angle_gamma  90.00000
_cell_volume       94.73474
_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
  Cr1 Cr 0.52373 0.12500 0.25000 1.00000
  Cr2 Cr 0.22627 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.47627 0.75000 1.00000
  Cr4 Cr 0.87500 0.77373 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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