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Pr4NdSm3Sb8

Alexandria ALEX

Alex-ID: agm047447657 · Space group: R-3m (#166)

Basic Information

Formula
Pr4NdSm3Sb8
Alex-ID
agm047447657
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
523.22
ų
Cell a
9.0440
Å
Cell b
9.0440
Å
Cell c
9.0440
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4NdSm3Sb8
Pr
4.00 · 25.0%
Nd
1.00 · 6.3%
Sm
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.1831
eV/atom
Corrected total energy
-89.9871
eV
Raw total energy
-89.9871
eV

Electronic Structure

Indirect band gap
0.0026
eV
Direct band gap
0.0026
eV
DOS at Fermi level
1.9464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

PrSm3Sb4 Pr3NdSb4

Computed at

2024-12-04 10:22:12

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: agm047447657).

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 agm047447657
data_agm047447657
_cell_length_a     9.04396
_cell_length_b     9.04396
_cell_length_c     9.04396
_cell_angle_alpha  60.01230
_cell_angle_beta   60.01230
_cell_angle_gamma  60.01230
_cell_volume       523.21785
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.74709 0.24933 0.24933 1.00000
  Sb2 Sb 0.24933 0.74709 0.24933 1.00000
  Sb3 Sb 0.25177 0.25177 0.25177 1.00000
  Sb4 Sb 0.24933 0.24933 0.74709 1.00000
  Sb5 Sb 0.75067 0.75067 0.25291 1.00000
  Sb6 Sb 0.74823 0.74823 0.74823 1.00000
  Sb7 Sb 0.75067 0.25291 0.75067 1.00000
  Sb8 Sb 0.25291 0.75067 0.75067 1.00000
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