Navigation

HEAS Data Platform · Materials Science Database

Nd(In4Sb3)2

Alexandria ALEX

Alex-ID: agm072904792 · Space group: P-1 (#2)

Basic Information

Formula
Nd(In4Sb3)2
Alex-ID
agm072904792
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
462.93
ų
Cell a
7.9264
Å
Cell b
8.3121
Å
Cell c
8.6152
Å
α angle
81.73
°
β angle
63.42
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(In4Sb3)2
Nd
1.00 · 6.7%
In
8.00 · 53.3%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-0.0727
eV/atom
Corrected total energy
-52.7540
eV
Raw total energy
-52.7540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_68_spg148

Decomposition

InSb In NdSb

Computed at

2024-10-06 18:44:46.747448

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: agm072904792).

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 agm072904792
data_agm072904792
_cell_length_a     7.92635
_cell_length_b     8.31212
_cell_length_c     8.61516
_cell_angle_alpha  81.73164
_cell_angle_beta   63.42104
_cell_angle_gamma  65.92161
_cell_volume       462.93142
_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 0.00001 0.99998 1.00000 1.00000
  In1 In 0.15267 0.23744 0.17643 1.00000
  In2 In 0.84733 0.76255 0.82358 1.00000
  In3 In 0.67683 0.44535 0.12590 1.00000
  In4 In 0.00811 0.79909 0.42002 1.00000
  In5 In 0.47897 0.00977 0.72020 1.00000
  In6 In 0.32318 0.55464 0.87411 1.00000
  In7 In 0.99192 0.20091 0.57996 1.00000
  In8 In 0.52102 0.99024 0.27979 1.00000
  Sb1 Sb 0.71550 0.18485 0.40559 1.00000
  Sb2 Sb 0.39385 0.79856 0.08716 1.00000
  Sb3 Sb 0.08845 0.36024 0.80325 1.00000
  Sb4 Sb 0.28449 0.81515 0.59441 1.00000
  Sb5 Sb 0.60615 0.20145 0.91286 1.00000
  Sb6 Sb 0.91153 0.63976 0.19674 1.00000
Get direct link