Navigation

HEAS Data Platform · Materials Science Database

CeAg2Pd3

Alexandria ALEX

Alex-ID: agm033784471 · Space group: P6/mmm (#191)

Basic Information

Formula
CeAg2Pd3
Alex-ID
agm033784471
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
117.79
ų
Cell a
5.5074
Å
Cell b
5.5074
Å
Cell c
4.4841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAg2Pd3
Ce
1.00 · 16.7%
Ag
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2356
eV/atom
Formation energy
-0.3106
eV/atom
Corrected total energy
-29.0787
eV
Raw total energy
-29.0787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
9.6534
Total magnetisation
1.0163
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

CePd3 Ag

Computed at

2024-09-13 13:17:56.194835

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: agm033784471).

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 agm033784471
data_agm033784471
_cell_length_a     5.50742
_cell_length_b     5.50742
_cell_length_c     4.48408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.78778
_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
  Ag1 Ag 0.66667 0.33333 0.00000 1.00000
  Ag2 Ag 0.33333 0.66667 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
Get direct link