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Nd3Sb4Ir3

Alexandria ALEX

Alex-ID: agm005682122 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Nd3Sb4Ir3
Alex-ID
agm005682122
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
488.27
ų
Cell a
8.5920
Å
Cell b
8.5920
Å
Cell c
8.5920
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sb4Ir3
Nd
6.00 · 30.0%
Sb
8.00 · 40.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.7394
eV/atom
Corrected total energy
-129.5682
eV
Raw total energy
-129.5682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

NdSbIr NdSb Sb2Ir

Computed at

2023-06-29 08:59:41.977981

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: agm005682122).

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 agm005682122
data_agm005682122
_cell_length_a     8.59199
_cell_length_b     8.59199
_cell_length_c     8.59199
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       488.26978
_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 0.62500 0.75000 0.87500 1.00000
  Nd2 Nd 0.87500 0.25000 0.62500 1.00000
  Nd3 Nd 0.12500 0.37500 0.25000 1.00000
  Nd4 Nd 0.37500 0.12500 0.75000 1.00000
  Nd5 Nd 0.25000 0.87500 0.12500 1.00000
  Nd6 Nd 0.75000 0.62500 0.37500 1.00000
  Sb1 Sb 0.00000 0.00000 0.34871 1.00000
  Sb2 Sb 0.50000 0.34871 0.50000 1.00000
  Sb3 Sb 0.65129 0.15129 0.15129 1.00000
  Sb4 Sb 0.00000 0.00000 0.84871 1.00000
  Sb5 Sb 0.84871 0.50000 0.00000 1.00000
  Sb6 Sb 0.50000 0.84871 0.50000 1.00000
  Sb7 Sb 0.34871 0.50000 0.00000 1.00000
  Sb8 Sb 0.15129 0.65129 0.65129 1.00000
  Ir1 Ir 0.12500 0.75000 0.37500 1.00000
  Ir2 Ir 0.37500 0.25000 0.12500 1.00000
  Ir3 Ir 0.62500 0.87500 0.25000 1.00000
  Ir4 Ir 0.87500 0.62500 0.75000 1.00000
  Ir5 Ir 0.25000 0.37500 0.62500 1.00000
  Ir6 Ir 0.75000 0.12500 0.87500 1.00000
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