Ce2(SbPd3)3

Alexandria ALEX

Alex-ID: agm003234875 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Ce2(SbPd3)3

Alex-ID

agm003234875

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

530.54

Å³

Cell a

8.0640

Cell b

8.0640

Cell c

9.3928

α angle

90.00

β angle

90.00

γ angle

119.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce2(SbPd3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0037

eV/atom

Formation energy

-0.6829

eV/atom

Corrected total energy

-161.0628

Raw total energy

-161.0628

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0003

DOS at Fermi level

33.5157

Total magnetisation

2.7089

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

Sb3Pd8 Ce3Sb4Pd7 CePd3

Computed at

2021-12-14 20:31:19.178863

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: agm003234875).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003234875
data_agm003234875
_cell_length_a     8.06399
_cell_length_b     8.06399
_cell_length_c     9.39282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.70329
_cell_volume       530.53917
_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 0.32674 0.01851 0.75000 1.00000
  Ce2 Ce 0.67326 0.98149 0.25000 1.00000
  Ce3 Ce 0.01851 0.32674 0.75000 1.00000
  Ce4 Ce 0.98149 0.67326 0.25000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.67780 0.32220 0.00000 1.00000
  Sb3 Sb 0.32220 0.67780 0.50000 1.00000
  Sb4 Sb 0.32220 0.67780 0.00000 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
  Sb6 Sb 0.67780 0.32220 0.50000 1.00000
  Pd1 Pd 0.33099 0.33099 0.96485 1.00000
  Pd2 Pd 0.43993 0.63597 0.75000 1.00000
  Pd3 Pd 0.56007 0.36403 0.25000 1.00000
  Pd4 Pd 0.63597 0.43993 0.75000 1.00000
  Pd5 Pd 0.00061 0.34438 0.08898 1.00000
  Pd6 Pd 0.99939 0.65562 0.58898 1.00000
  Pd7 Pd 0.34438 0.00061 0.41102 1.00000
  Pd8 Pd 0.65562 0.99939 0.91102 1.00000
  Pd9 Pd 0.99939 0.65562 0.91102 1.00000
  Pd10 Pd 0.00061 0.34438 0.41102 1.00000
  Pd11 Pd 0.65562 0.99939 0.58898 1.00000
  Pd12 Pd 0.85238 0.85238 0.75000 1.00000
  Pd13 Pd 0.33099 0.33099 0.53515 1.00000
  Pd14 Pd 0.66901 0.66901 0.03515 1.00000
  Pd15 Pd 0.34438 0.00061 0.08898 1.00000
  Pd16 Pd 0.66901 0.66901 0.46485 1.00000
  Pd17 Pd 0.14762 0.14762 0.25000 1.00000
  Pd18 Pd 0.36403 0.56007 0.25000 1.00000

Get direct link