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CeSb2Pd3

Alexandria ALEX

Alex-ID: agm005867577 · Space group: C2/m (#12)

Basic Information

Formula
CeSb2Pd3
Alex-ID
agm005867577
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.01
ų
Cell a
4.3670
Å
Cell b
9.0696
Å
Cell c
10.3604
Å
α angle
106.89
°
β angle
90.00
°
γ angle
103.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSb2Pd3
Ce
3.00 · 16.7%
Sb
6.00 · 33.3%
Pd
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.7425
eV/atom
Corrected total energy
-102.6370
eV
Raw total energy
-102.6370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
23.8806
Total magnetisation
2.4736
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

Ce3Sb5Pd6 Sb3Pd8 Ce3Sb4Pd7

Computed at

2023-08-24 05:52:58.942344

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: agm005867577).

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 agm005867577
data_agm005867577
_cell_length_a     4.36699
_cell_length_b     9.06957
_cell_length_c     10.36036
_cell_angle_alpha  106.88984
_cell_angle_beta   90.00000
_cell_angle_gamma  103.93080
_cell_volume       380.00926
_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 0.15899 0.31798 0.70628 1.00000
  Ce2 Ce 0.84101 0.68202 0.29372 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.19662 0.39323 0.12529 1.00000
  Sb2 Sb 0.80338 0.60677 0.87471 1.00000
  Sb3 Sb 0.46354 0.92708 0.21690 1.00000
  Sb4 Sb 0.53646 0.07292 0.78310 1.00000
  Sb5 Sb 0.35996 0.71991 0.54127 1.00000
  Sb6 Sb 0.64004 0.28009 0.45873 1.00000
  Pd1 Pd 0.04193 0.08386 0.34028 1.00000
  Pd2 Pd 0.95807 0.91614 0.65972 1.00000
  Pd3 Pd 0.21271 0.42542 0.38974 1.00000
  Pd4 Pd 0.78729 0.57458 0.61026 1.00000
  Pd5 Pd 0.61849 0.23699 0.19269 1.00000
  Pd6 Pd 0.38151 0.76301 0.80731 1.00000
  Pd7 Pd 0.50000 0.00000 0.50000 1.00000
  Pd8 Pd 0.32289 0.64578 0.03493 1.00000
  Pd9 Pd 0.67711 0.35422 0.96507 1.00000
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