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Nd8Sb3P5

Alexandria ALEX

Alex-ID: agm009550722 · Space group: R-3m (#166)

Basic Information

Formula
Nd8Sb3P5
Alex-ID
agm009550722
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
450.55
ų
Cell a
8.6326
Å
Cell b
8.6326
Å
Cell c
8.6326
Å
α angle
59.58
°
β angle
59.58
°
γ angle
59.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Sb3P5
Nd
8.00 · 50.0%
Sb
3.00 · 18.8%
P
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-1.3628
eV/atom
Corrected total energy
-99.3997
eV
Raw total energy
-99.3997
eV

Electronic Structure

Indirect band gap
0.1341
eV
Direct band gap
0.1341
eV
DOS at Fermi level
1.9843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

NdSb NdP

Computed at

2024-05-10 12:11:22.906766

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: agm009550722).

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 agm009550722
data_agm009550722
_cell_length_a     8.63258
_cell_length_b     8.63258
_cell_length_c     8.63258
_cell_angle_alpha  59.58063
_cell_angle_beta   59.58063
_cell_angle_gamma  59.58063
_cell_volume       450.55325
_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
  Nd1 Nd 0.24990 0.24990 0.73546 1.00000
  Nd2 Nd 0.73546 0.24990 0.24990 1.00000
  Nd3 Nd 0.24990 0.73546 0.24990 1.00000
  Nd4 Nd 0.74240 0.74240 0.74240 1.00000
  Nd5 Nd 0.75010 0.75010 0.26454 1.00000
  Nd6 Nd 0.26454 0.75010 0.75010 1.00000
  Nd7 Nd 0.75010 0.26454 0.75010 1.00000
  Nd8 Nd 0.25760 0.25760 0.25760 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
  P4 P 0.50000 0.00000 0.50000 1.00000
  P5 P 0.50000 0.50000 0.50000 1.00000
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