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CeZn3Pd2

Alexandria ALEX

Alex-ID: agm034200866 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CeZn3Pd2
Alex-ID
agm034200866
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
107.43
ų
Cell a
5.3702
Å
Cell b
5.3702
Å
Cell c
4.1985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZn3Pd2
Ce
1.00 · 16.7%
Zn
3.00 · 50.0%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.5054
eV/atom
Corrected total energy
-23.1866
eV
Raw total energy
-23.1866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
8.4222
Total magnetisation
0.9332
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

CeZn3Pd2

Computed at

2024-09-13 13:24:35.381679

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: agm034200866).

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 agm034200866
data_agm034200866
_cell_length_a     5.37019
_cell_length_b     5.37019
_cell_length_c     4.19846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.46719
_cell_volume       107.43056
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.16300 0.83700 0.00000 1.00000
  Zn2 Zn 0.83700 0.16300 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
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