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CeZnGa2Pd

Alexandria ALEX

Alex-ID: agm005004366 · Space group: I-4m2 (#119)

Basic Information

Formula
CeZnGa2Pd
Alex-ID
agm005004366
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
95.57
ų
Cell a
4.2749
Å
Cell b
4.2749
Å
Cell c
6.0403
Å
α angle
110.72
°
β angle
110.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZnGa2Pd
Ce
1.00 · 20.0%
Zn
1.00 · 20.0%
Ga
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.5774
eV/atom
Corrected total energy
-21.3504
eV
Raw total energy
-21.3504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9453
Total magnetisation
0.7024
μB

Additional Information

Prototype ID

ABCD2_3_spg107

Decomposition

Ce2Zn16Pd CeGa2Pd Ce2Ga5Pd3 Ce(ZnGa)2

Computed at

2022-07-05 06:37:02.962134

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: agm005004366).

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 agm005004366
data_agm005004366
_cell_length_a     4.27489
_cell_length_b     4.27489
_cell_length_c     6.04034
_cell_angle_alpha  110.72366
_cell_angle_beta   110.72366
_cell_angle_gamma  90.00000
_cell_volume       95.56858
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.61781 0.61781 0.23562 1.00000
  Ga2 Ga 0.38219 0.38219 0.76438 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
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