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Ce2Sm4Pb3O2

Alexandria ALEX

Alex-ID: agm004489710 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Sm4Pb3O2
Alex-ID
agm004489710
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
301.18
ų
Cell a
4.8126
Å
Cell b
4.8126
Å
Cell c
13.4417
Å
α angle
100.31
°
β angle
100.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm4Pb3O2
Ce
2.00 · 18.2%
Sm
4.00 · 36.4%
Pb
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-1.4550
eV/atom
Corrected total energy
-67.8082
eV
Raw total energy
-66.4037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
16.4723
Total magnetisation
2.1088
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Sm5Pb3O CeO Ce3PbO Ce5Pb4

Computed at

2022-06-18 05:06:48.960927

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: agm004489710).

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 agm004489710
data_agm004489710
_cell_length_a     4.81260
_cell_length_b     4.81260
_cell_length_c     13.44166
_cell_angle_alpha  100.31256
_cell_angle_beta   100.31256
_cell_angle_gamma  90.00000
_cell_volume       301.18094
_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 0.30705 0.30705 0.61409 1.00000
  Ce2 Ce 0.69295 0.69295 0.38591 1.00000
  Sm1 Sm 0.41766 0.91766 0.83531 1.00000
  Sm2 Sm 0.91766 0.41766 0.83531 1.00000
  Sm3 Sm 0.08234 0.58234 0.16469 1.00000
  Sm4 Sm 0.58234 0.08234 0.16469 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.17720 0.17720 0.35440 1.00000
  Pb3 Pb 0.82280 0.82280 0.64560 1.00000
  O1 O 0.39850 0.39850 0.79699 1.00000
  O2 O 0.60150 0.60150 0.20301 1.00000
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