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Ce3(ZnPd)4

Alexandria ALEX

Alex-ID: agm003380902 · Space group: Immm (#71)

Basic Information

Formula
Ce3(ZnPd)4
Alex-ID
agm003380902
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
219.39
ų
Cell a
4.5898
Å
Cell b
3.6177
Å
Cell c
13.5319
Å
α angle
97.68
°
β angle
99.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(ZnPd)4
Ce
3.00 · 27.3%
Zn
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.5381
eV/atom
Corrected total energy
-49.6046
eV
Raw total energy
-49.6046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
18.9057
Total magnetisation
2.3629
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

CeZn3Pd2 CeZnPd CePd3

Computed at

2022-02-09 08:39:49.201982

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: agm003380902).

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 agm003380902
data_agm003380902
_cell_length_a     4.58975
_cell_length_b     3.61767
_cell_length_c     13.53192
_cell_angle_alpha  97.68182
_cell_angle_beta   99.76397
_cell_angle_gamma  90.00000
_cell_volume       219.38594
_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 0.35555 0.85555 0.71110 1.00000
  Ce2 Ce 0.64445 0.14445 0.28890 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.80741 0.30741 0.61481 1.00000
  Zn2 Zn 0.45206 0.45206 0.90412 1.00000
  Zn3 Zn 0.54794 0.54794 0.09588 1.00000
  Zn4 Zn 0.19259 0.69259 0.38519 1.00000
  Pd1 Pd 0.26089 0.26089 0.52178 1.00000
  Pd2 Pd 0.09486 0.59486 0.18971 1.00000
  Pd3 Pd 0.90514 0.40514 0.81029 1.00000
  Pd4 Pd 0.73911 0.73911 0.47822 1.00000
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