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Ce3Sn3Ir2Pd

Alexandria ALEX

Alex-ID: agm033019491 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ce3Sn3Ir2Pd
Alex-ID
agm033019491
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
201.35
ų
Cell a
7.5512
Å
Cell b
7.5512
Å
Cell c
4.0774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sn3Ir2Pd
Ce
3.00 · 33.3%
Sn
3.00 · 33.3%
Ir
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.8353
eV/atom
Corrected total energy
-60.2427
eV
Raw total energy
-60.2427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7553
Total magnetisation
1.5503
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Ce3Sn3Ir2Pd

Computed at

2024-11-30 20:32:54.125937

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: agm033019491).

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 agm033019491
data_agm033019491
_cell_length_a     7.55116
_cell_length_b     7.55116
_cell_length_c     4.07744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       201.34719
_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 0.41745 0.00000 0.00000 1.00000
  Ce2 Ce 0.58255 0.58255 0.00000 1.00000
  Ce3 Ce 0.00000 0.41745 0.00000 1.00000
  Sn1 Sn 0.00000 0.74545 0.50000 1.00000
  Sn2 Sn 0.25455 0.25455 0.50000 1.00000
  Sn3 Sn 0.74545 0.00000 0.50000 1.00000
  Ir1 Ir 0.66667 0.33333 0.50000 1.00000
  Ir2 Ir 0.33333 0.66667 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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