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Ce4ScPb3

Alexandria ALEX

Alex-ID: agm003552001 · Space group: Immm (#71)

Basic Information

Formula
Ce4ScPb3
Alex-ID
agm003552001
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.67
ų
Cell a
4.1223
Å
Cell b
4.4119
Å
Cell c
13.4659
Å
α angle
80.57
°
β angle
98.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ScPb3
Ce
4.00 · 50.0%
Sc
1.00 · 12.5%
Pb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1782
eV/atom
Formation energy
-0.2365
eV/atom
Corrected total energy
-43.0843
eV
Raw total energy
-43.0843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
21.4940
Total magnetisation
4.8144
μB

Additional Information

Prototype ID

AB3C4_569_spg12

Decomposition

Ce4ScPb3

Computed at

2022-03-23 02:33:34.380505

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: agm003552001).

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 agm003552001
data_agm003552001
_cell_length_a     4.12234
_cell_length_b     4.41188
_cell_length_c     13.46595
_cell_angle_alpha  80.56976
_cell_angle_beta   98.80462
_cell_angle_gamma  90.00000
_cell_volume       238.67349
_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 0.29080 0.70921 0.58159 1.00000
  Ce2 Ce 0.70920 0.29079 0.41841 1.00000
  Ce3 Ce 0.39701 0.60319 0.79403 1.00000
  Ce4 Ce 0.60299 0.39681 0.20597 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.84048 0.15958 0.68096 1.00000
  Pb3 Pb 0.15952 0.84042 0.31904 1.00000
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