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Ce4ScCd10

Alexandria ALEX

Alex-ID: agm022494989 · Space group: C2/m (#12)

Basic Information

Formula
Ce4ScCd10
Alex-ID
agm022494989
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.72
ų
Cell a
8.2314
Å
Cell b
8.2314
Å
Cell c
6.0227
Å
α angle
80.87
°
β angle
99.13
°
γ angle
115.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ScCd10
Ce
4.00 · 26.7%
Sc
1.00 · 6.7%
Cd
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.2405
eV/atom
Corrected total energy
-42.9106
eV
Raw total energy
-42.9106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
24.0717
Total magnetisation
4.3474
μB

Additional Information

Prototype ID

AB4C10_60_spg12

Decomposition

ScCd3 ScCd CeCd2

Computed at

2025-01-01 05:59:05

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: agm022494989).

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 agm022494989
data_agm022494989
_cell_length_a     8.23143
_cell_length_b     8.23143
_cell_length_c     6.02267
_cell_angle_alpha  80.86500
_cell_angle_beta   99.13500
_cell_angle_gamma  115.17492
_cell_volume       362.72381
_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 0.38625 0.61375 0.10872 1.00000
  Ce2 Ce 0.78648 0.21352 0.71140 1.00000
  Ce3 Ce 0.21352 0.78648 0.28860 1.00000
  Ce4 Ce 0.61375 0.38625 0.89128 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.16172 0.16172 0.00000 1.00000
  Cd2 Cd 0.57594 0.76609 0.61201 1.00000
  Cd3 Cd 0.96890 0.35811 0.21393 1.00000
  Cd4 Cd 0.35811 0.96890 0.78607 1.00000
  Cd5 Cd 0.76609 0.57594 0.38799 1.00000
  Cd6 Cd 0.42406 0.23391 0.38799 1.00000
  Cd7 Cd 0.83828 0.83828 0.00000 1.00000
  Cd8 Cd 0.23391 0.42406 0.61201 1.00000
  Cd9 Cd 0.64189 0.03110 0.21393 1.00000
  Cd10 Cd 0.03110 0.64189 0.78607 1.00000
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