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Ce2Zn3Pd

Alexandria ALEX

Alex-ID: agm016869098 · Space group: Cm (#8)

Basic Information

Formula
Ce2Zn3Pd
Alex-ID
agm016869098
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.42
ų
Cell a
5.6052
Å
Cell b
5.6052
Å
Cell c
6.7211
Å
α angle
54.91
°
β angle
125.09
°
γ angle
131.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zn3Pd
Ce
2.00 · 33.3%
Zn
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.4380
eV/atom
Corrected total energy
-23.5232
eV
Raw total energy
-23.5232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
10.6279
Total magnetisation
1.4665
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

CeZnPd CeZn2

Computed at

2025-04-13 18:27:01

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: agm016869098).

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 agm016869098
data_agm016869098
_cell_length_a     5.60525
_cell_length_b     5.60525
_cell_length_c     6.72112
_cell_angle_alpha  54.91302
_cell_angle_beta   125.08698
_cell_angle_gamma  131.71806
_cell_volume       122.42062
_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 0.47437 0.52563 0.70892 1.00000
  Ce2 Ce 0.52500 0.47500 0.28254 1.00000
  Zn1 Zn 0.17167 0.82833 0.70499 1.00000
  Zn2 Zn 0.16014 0.83986 0.11776 1.00000
  Zn3 Zn 0.83497 0.16503 0.87384 1.00000
  Pd1 Pd 0.83574 0.16426 0.31195 1.00000
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