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Ce2Sc(AlPt)2

Alexandria ALEX

Alex-ID: agm022765632 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Sc(AlPt)2
Alex-ID
agm022765632
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.48
ų
Cell a
8.5691
Å
Cell b
8.5691
Å
Cell c
8.5691
Å
α angle
30.02
°
β angle
30.02
°
γ angle
30.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sc(AlPt)2
Ce
2.00 · 28.6%
Sc
1.00 · 14.3%
Al
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.8522
eV/atom
Corrected total energy
-43.8316
eV
Raw total energy
-43.8316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4105
Total magnetisation
0.9688
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

CeAlPt ScAlPt Ce

Computed at

2025-06-08 13:02:26

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: agm022765632).

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 agm022765632
data_agm022765632
_cell_length_a     8.56909
_cell_length_b     8.56909
_cell_length_c     8.56909
_cell_angle_alpha  30.01629
_cell_angle_beta   30.01629
_cell_angle_gamma  30.01629
_cell_volume       139.47909
_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 0.86551 0.86551 0.86551 1.00000
  Ce2 Ce 0.13449 0.13449 0.13449 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.27609 0.27609 0.27609 1.00000
  Al2 Al 0.72391 0.72391 0.72391 1.00000
  Pt1 Pt 0.39341 0.39341 0.39341 1.00000
  Pt2 Pt 0.60659 0.60659 0.60659 1.00000
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