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Ce4Nd3SmSb8

Alexandria ALEX

Alex-ID: agm044007301 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Nd3SmSb8
Alex-ID
agm044007301
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
517.41
ų
Cell a
9.0128
Å
Cell b
9.0128
Å
Cell c
9.0128
Å
α angle
59.98
°
β angle
59.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Nd3SmSb8
Ce
4.00 · 25.0%
Nd
3.00 · 18.8%
Sm
1.00 · 6.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.1178
eV/atom
Corrected total energy
-93.6407
eV
Raw total energy
-93.6407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1401
Total magnetisation
3.0262
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeSmSb2 CeNdSb2

Computed at

2025-01-21 21:08:24

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: agm044007301).

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 agm044007301
data_agm044007301
_cell_length_a     9.01280
_cell_length_b     9.01280
_cell_length_c     9.01280
_cell_angle_alpha  59.97682
_cell_angle_beta   59.97682
_cell_angle_gamma  59.97682
_cell_volume       517.41086
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.74992 0.25226 0.74992 1.00000
  Sb2 Sb 0.74992 0.74992 0.25226 1.00000
  Sb3 Sb 0.74891 0.74891 0.74891 1.00000
  Sb4 Sb 0.25226 0.74992 0.74992 1.00000
  Sb5 Sb 0.74774 0.25008 0.25008 1.00000
  Sb6 Sb 0.25109 0.25109 0.25109 1.00000
  Sb7 Sb 0.25008 0.25008 0.74774 1.00000
  Sb8 Sb 0.25008 0.74774 0.25008 1.00000
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