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CeScAl

Alexandria ALEX

Alex-ID: agm005656000 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CeScAl
Alex-ID
agm005656000
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.72
ų
Cell a
3.6647
Å
Cell b
3.6647
Å
Cell c
10.1881
Å
α angle
88.48
°
β angle
91.52
°
γ angle
90.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeScAl
Ce
2.00 · 33.3%
Sc
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.1994
eV/atom
Corrected total energy
-33.2184
eV
Raw total energy
-33.2184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
10.1695
Total magnetisation
1.6918
μB

Additional Information

Prototype ID

ABC_10608_spg129

Decomposition

Ce2ScAl ScAl

Computed at

2023-06-19 08:31:53.657187

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: agm005656000).

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 agm005656000
data_agm005656000
_cell_length_a     3.66472
_cell_length_b     3.66472
_cell_length_c     10.18810
_cell_angle_alpha  88.48423
_cell_angle_beta   91.51577
_cell_angle_gamma  90.85185
_cell_volume       136.71816
_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 0.70951 0.29049 0.57837 1.00000
  Ce2 Ce 0.29049 0.70951 0.42163 1.00000
  Sc1 Sc 0.25660 0.74340 0.09188 1.00000
  Sc2 Sc 0.74340 0.25660 0.90812 1.00000
  Al1 Al 0.76889 0.23111 0.23296 1.00000
  Al2 Al 0.23111 0.76889 0.76704 1.00000
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