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Ce4Sm3DySb8

Alexandria ALEX

Alex-ID: agm043876897 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Sm3DySb8
Alex-ID
agm043876897
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
506.51
ų
Cell a
8.9495
Å
Cell b
8.9495
Å
Cell c
8.9495
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Sm3DySb8
Ce
4.00 · 25.0%
Sm
3.00 · 18.8%
Dy
1.00 · 6.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.1059
eV/atom
Corrected total energy
-93.1833
eV
Raw total energy
-93.1833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
27.9950
Total magnetisation
3.0703
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeDySb2 CeSmSb2

Computed at

2024-08-25 00:04:22.934360

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: agm043876897).

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 agm043876897
data_agm043876897
_cell_length_a     8.94953
_cell_length_b     8.94953
_cell_length_c     8.94953
_cell_angle_alpha  59.96950
_cell_angle_beta   59.96950
_cell_angle_gamma  59.96950
_cell_volume       506.50693
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.24784 0.24784 0.75203 1.00000
  Sb2 Sb 0.24784 0.75203 0.24784 1.00000
  Sb3 Sb 0.25007 0.25007 0.25007 1.00000
  Sb4 Sb 0.75203 0.24784 0.24784 1.00000
  Sb5 Sb 0.24797 0.75216 0.75216 1.00000
  Sb6 Sb 0.74993 0.74993 0.74993 1.00000
  Sb7 Sb 0.75216 0.24797 0.75216 1.00000
  Sb8 Sb 0.75216 0.75216 0.24797 1.00000
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