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CeZn2Pd3

Alexandria ALEX

Alex-ID: agm017278962 · Space group: P-3m1 (#164)

Basic Information

Formula
CeZn2Pd3
Alex-ID
agm017278962
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
214.77
ų
Cell a
4.3832
Å
Cell b
4.3832
Å
Cell c
12.9080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZn2Pd3
Ce
2.00 · 16.7%
Zn
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.6024
eV/atom
Corrected total energy
-55.3663
eV
Raw total energy
-55.3663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8731
Total magnetisation
1.1483
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

CeZn3Pd2 CePd3 ZnPd

Computed at

2025-04-14 14:51:27

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: agm017278962).

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 agm017278962
data_agm017278962
_cell_length_a     4.38320
_cell_length_b     4.38320
_cell_length_c     12.90799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       214.76884
_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 0.33333 0.66667 0.68237 1.00000
  Ce2 Ce 0.66667 0.33333 0.31763 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.33333 0.66667 0.14060 1.00000
  Zn3 Zn 0.66667 0.33333 0.85940 1.00000
  Zn4 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.33333 0.66667 0.44520 1.00000
  Pd2 Pd 0.66667 0.33333 0.07076 1.00000
  Pd3 Pd 0.00000 0.00000 0.80373 1.00000
  Pd4 Pd 0.00000 0.00000 0.19627 1.00000
  Pd5 Pd 0.33333 0.66667 0.92924 1.00000
  Pd6 Pd 0.66667 0.33333 0.55480 1.00000
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