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CePdN

Alexandria ALEX

Alex-ID: agm003601752 · Space group: I4/mmm (#139)

Basic Information

Formula
CePdN
Alex-ID
agm003601752
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.27
ų
Cell a
3.9489
Å
Cell b
3.9479
Å
Cell c
7.6652
Å
α angle
75.03
°
β angle
75.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePdN
Ce
2.00 · 33.3%
Pd
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-1.1285
eV/atom
Corrected total energy
-44.9292
eV
Raw total energy
-44.9292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
1.7903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_696_spg139

Decomposition

CePd5 Ce3N4 CePd3

Computed at

2022-03-09 06:25:52.941222

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: agm003601752).

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 agm003601752
data_agm003601752
_cell_length_a     3.94892
_cell_length_b     3.94795
_cell_length_c     7.66524
_cell_angle_alpha  75.03018
_cell_angle_beta   75.07293
_cell_angle_gamma  89.99955
_cell_volume       111.26704
_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
  Ce1 Ce 0.23396 0.17451 0.44905 1.00000
  Ce2 Ce 0.57451 0.51455 0.76795 1.00000
  Pd1 Pd 0.40420 0.84421 0.10850 1.00000
  Pd2 Pd 0.90421 0.34414 0.10848 1.00000
  N1 N 0.15420 0.59451 0.60858 1.00000
  N2 N 0.65428 0.09459 0.60842 1.00000
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