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CeSb2Pd7Pb2

Alexandria ALEX

Alex-ID: agm004593752 · Space group: C2/m (#12)

Basic Information

Formula
CeSb2Pd7Pb2
Alex-ID
agm004593752
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.72
ų
Cell a
4.1261
Å
Cell b
4.1261
Å
Cell c
15.2708
Å
α angle
86.00
°
β angle
86.00
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSb2Pd7Pb2
Ce
1.00 · 8.3%
Sb
2.00 · 16.7%
Pd
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.4254
eV/atom
Corrected total energy
-63.0502
eV
Raw total energy
-63.0502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
8.3922
Total magnetisation
0.3306
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Sb3Pd8 Ce3Sb4Pd7 CePd3 PdPb

Computed at

2022-06-26 04:20:35.079050

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: agm004593752).

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 agm004593752
data_agm004593752
_cell_length_a     4.12613
_cell_length_b     4.12613
_cell_length_c     15.27076
_cell_angle_alpha  86.00461
_cell_angle_beta   86.00461
_cell_angle_gamma  89.74988
_cell_volume       258.72145
_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 0.56616 0.56616 0.75039 1.00000
  Sb2 Sb 0.43384 0.43384 0.24961 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.38352 0.38352 0.42413 1.00000
  Pd3 Pd 0.61648 0.61648 0.57587 1.00000
  Pd4 Pd 0.96299 0.46334 0.13757 1.00000
  Pd5 Pd 0.46334 0.96299 0.13757 1.00000
  Pd6 Pd 0.53666 0.03701 0.86243 1.00000
  Pd7 Pd 0.03701 0.53666 0.86243 1.00000
  Pb1 Pb 0.87860 0.87860 0.40224 1.00000
  Pb2 Pb 0.12140 0.12140 0.59776 1.00000
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