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Nd3Sb4Au3

Alexandria ALEX

Alex-ID: agm005681753 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Nd3Sb4Au3
Alex-ID
agm005681753
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
518.86
ų
Cell a
8.7678
Å
Cell b
8.7678
Å
Cell c
8.7678
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sb4Au3
Nd
6.00 · 30.0%
Sb
8.00 · 40.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8773
eV/atom
Corrected total energy
-98.8226
eV
Raw total energy
-98.8226
eV

Electronic Structure

Indirect band gap
0.5486
eV
Direct band gap
0.7242
eV
DOS at Fermi level
-0.0734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Nd3Sb4Au3

Computed at

2023-06-29 08:59:05.565598

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: agm005681753).

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 agm005681753
data_agm005681753
_cell_length_a     8.76781
_cell_length_b     8.76781
_cell_length_c     8.76781
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       518.86117
_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 0.32599 1.00000
  Sb2 Sb 0.50000 0.32599 0.50000 1.00000
  Sb3 Sb 0.67401 0.17401 0.17401 1.00000
  Sb4 Sb 0.00000 0.00000 0.82599 1.00000
  Sb5 Sb 0.82599 0.50000 1.00000 1.00000
  Sb6 Sb 0.50000 0.82599 0.50000 1.00000
  Sb7 Sb 0.32599 0.50000 1.00000 1.00000
  Sb8 Sb 0.17401 0.67401 0.67401 1.00000
  Au1 Au 0.12500 0.75000 0.37500 1.00000
  Au2 Au 0.37500 0.25000 0.12500 1.00000
  Au3 Au 0.62500 0.87500 0.25000 1.00000
  Au4 Au 0.87500 0.62500 0.75000 1.00000
  Au5 Au 0.25000 0.37500 0.62500 1.00000
  Au6 Au 0.75000 0.12500 0.87500 1.00000
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