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Ce3Cd2InPd3

Alexandria ALEX

Alex-ID: agm035896376 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ce3Cd2InPd3
Alex-ID
agm035896376
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
206.68
ų
Cell a
7.7325
Å
Cell b
7.7325
Å
Cell c
4.0043
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cd2InPd3
Ce
3.00 · 33.3%
Cd
2.00 · 22.2%
In
1.00 · 11.1%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.6190
eV/atom
Corrected total energy
-43.5675
eV
Raw total energy
-43.5675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
18.0855
Total magnetisation
1.8668
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

CeCd2Pd Ce2InPd2

Computed at

2024-12-06 01:50:59

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: agm035896376).

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 agm035896376
data_agm035896376
_cell_length_a     7.73252
_cell_length_b     7.73252
_cell_length_c     4.00426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.31824
_cell_volume       206.67755
_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 0.40810 0.40810 0.50000 1.00000
  Ce2 Ce 0.58995 0.00065 0.50000 1.00000
  Ce3 Ce 0.00065 0.58995 0.50000 1.00000
  Cd1 Cd 0.25370 0.99975 0.00000 1.00000
  Cd2 Cd 0.99975 0.25370 0.00000 1.00000
  In1 In 0.74796 0.74796 0.00000 1.00000
  Pd1 Pd 0.66743 0.33751 0.00000 1.00000
  Pd2 Pd 0.33751 0.66743 0.00000 1.00000
  Pd3 Pd 0.99447 0.99447 0.50000 1.00000
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