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Ce(SbPd3)2

Alexandria ALEX

Alex-ID: agm005658126 · Space group: C2/m (#12)

Basic Information

Formula
Ce(SbPd3)2
Alex-ID
agm005658126
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.69
ų
Cell a
5.4744
Å
Cell b
5.8250
Å
Cell c
5.8250
Å
α angle
72.32
°
β angle
81.09
°
γ angle
81.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SbPd3)2
Ce
1.00 · 11.1%
Sb
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.4663
eV/atom
Corrected total energy
-49.5320
eV
Raw total energy
-49.5320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
7.6919
Total magnetisation
0.4223
μB

Additional Information

Prototype ID

AB2C6_653_spg12

Decomposition

Sb3Pd8 Ce3Sb4Pd7 CePd3

Computed at

2023-07-09 04:15:29.047022

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: agm005658126).

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 agm005658126
data_agm005658126
_cell_length_a     5.47440
_cell_length_b     5.82498
_cell_length_c     5.82498
_cell_angle_alpha  72.31871
_cell_angle_beta   81.09483
_cell_angle_gamma  81.09484
_cell_volume       173.69047
_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
  Sb1 Sb 0.19835 0.60590 0.60590 1.00000
  Sb2 Sb 0.80165 0.39410 0.39410 1.00000
  Pd1 Pd 0.23626 0.08278 0.49230 1.00000
  Pd2 Pd 0.76374 0.91722 0.50770 1.00000
  Pd3 Pd 0.76374 0.50770 0.91722 1.00000
  Pd4 Pd 0.50000 0.80297 0.19703 1.00000
  Pd5 Pd 0.50000 0.19703 0.80297 1.00000
  Pd6 Pd 0.23626 0.49230 0.08278 1.00000
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