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Ce3Sm4DySb8

Alexandria ALEX

Alex-ID: agm050746458 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Sm4DySb8
Alex-ID
agm050746458
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
505.21
ų
Cell a
8.9444
Å
Cell b
8.9444
Å
Cell c
8.9444
Å
α angle
59.93
°
β angle
59.93
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm4DySb8
Ce
3.00 · 18.8%
Sm
4.00 · 25.0%
Dy
1.00 · 6.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.1214
eV/atom
Corrected total energy
-92.2217
eV
Raw total energy
-92.2217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
21.6863
Total magnetisation
2.2050
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

CeSmSb2 CeSm2Sb3 CeDy2Sb3

Computed at

2025-01-16 02:58:48

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: agm050746458).

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 agm050746458
data_agm050746458
_cell_length_a     8.94438
_cell_length_b     8.94438
_cell_length_c     8.94438
_cell_angle_alpha  59.93256
_cell_angle_beta   59.93256
_cell_angle_gamma  59.93256
_cell_volume       505.20853
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75193 0.24833 0.75193 1.00000
  Sb2 Sb 0.24833 0.75193 0.75193 1.00000
  Sb3 Sb 0.75013 0.75013 0.75013 1.00000
  Sb4 Sb 0.75193 0.75193 0.24833 1.00000
  Sb5 Sb 0.24807 0.24807 0.75167 1.00000
  Sb6 Sb 0.24987 0.24987 0.24987 1.00000
  Sb7 Sb 0.75167 0.24807 0.24807 1.00000
  Sb8 Sb 0.24807 0.75167 0.24807 1.00000
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