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Sm2ScCd8

Alexandria ALEX

Alex-ID: agm005989697 · Space group: C2/m (#12)

Basic Information

Formula
Sm2ScCd8
Alex-ID
agm005989697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.76
ų
Cell a
4.9635
Å
Cell b
7.0074
Å
Cell c
8.2590
Å
α angle
106.36
°
β angle
107.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ScCd8
Sm
2.00 · 18.2%
Sc
1.00 · 9.1%
Cd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.2178
eV/atom
Corrected total energy
-25.5627
eV
Raw total energy
-25.5627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

SmCd3 Sm11Cd45 ScCd

Computed at

2023-09-30 02:51:44

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: agm005989697).

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 agm005989697
data_agm005989697
_cell_length_a     4.96353
_cell_length_b     7.00737
_cell_length_c     8.25895
_cell_angle_alpha  106.36356
_cell_angle_beta   107.48727
_cell_angle_gamma  90.00007
_cell_volume       261.75541
_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
  Sm1 Sm 0.21642 0.65370 0.43285 1.00000
  Sm2 Sm 0.78358 0.34630 0.56715 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.66482 0.88577 0.32963 1.00000
  Cd2 Cd 0.41089 0.55477 0.82178 1.00000
  Cd3 Cd 0.14460 0.13136 0.28921 1.00000
  Cd4 Cd 0.98501 0.27806 0.97002 1.00000
  Cd5 Cd 0.85540 0.86864 0.71079 1.00000
  Cd6 Cd 0.58911 0.44523 0.17822 1.00000
  Cd7 Cd 0.33518 0.11423 0.67037 1.00000
  Cd8 Cd 0.01499 0.72193 0.02998 1.00000
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