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Ce2Sc2Pb2C

Alexandria ALEX

Alex-ID: agm024114673 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Sc2Pb2C
Alex-ID
agm024114673
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.66
ų
Cell a
4.6393
Å
Cell b
4.6393
Å
Cell c
8.7953
Å
α angle
74.72
°
β angle
105.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sc2Pb2C
Ce
2.00 · 28.6%
Sc
2.00 · 28.6%
Pb
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5693
eV/atom
Corrected total energy
-45.1567
eV
Raw total energy
-45.1567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
13.7567
Total magnetisation
2.0011
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ce2Sc2Pb2C

Computed at

2024-12-02 23:49:52

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: agm024114673).

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 agm024114673
data_agm024114673
_cell_length_a     4.63927
_cell_length_b     4.63927
_cell_length_c     8.79533
_cell_angle_alpha  74.71985
_cell_angle_beta   105.28015
_cell_angle_gamma  89.99942
_cell_volume       175.66105
_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 0.84206 0.15794 0.18356 1.00000
  Ce2 Ce 0.15794 0.84206 0.81644 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.63224 0.36776 0.76499 1.00000
  Pb2 Pb 0.36776 0.63224 0.23501 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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