Navigation

HEAS Data Platform · Materials Science Database

Nd4Zn3Sb8

Alexandria ALEX

Alex-ID: agm008299543 · Space group: P-4m2 (#115)

Basic Information

Formula
Nd4Zn3Sb8
Alex-ID
agm008299543
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
402.87
ų
Cell a
4.4122
Å
Cell b
4.4122
Å
Cell c
20.6947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Zn3Sb8
Nd
4.00 · 26.7%
Zn
3.00 · 20.0%
Sb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.6482
eV/atom
Corrected total energy
-65.6269
eV
Raw total energy
-65.6269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

NdZn12 ZnSb Nd2ZnSb4

Computed at

2024-04-11 01:37:29.846269

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: agm008299543).

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 agm008299543
data_agm008299543
_cell_length_a     4.41217
_cell_length_b     4.41217
_cell_length_c     20.69474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.86919
_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 0.50000 0.00000 0.12300 1.00000
  Nd2 Nd 0.50000 0.00000 0.63728 1.00000
  Nd3 Nd 0.00000 0.50000 0.87700 1.00000
  Nd4 Nd 0.00000 0.50000 0.36272 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.75446 1.00000
  Sb2 Sb 0.50000 0.50000 0.24554 1.00000
  Sb3 Sb 0.00000 0.00000 0.75469 1.00000
  Sb4 Sb 0.00000 0.00000 0.24531 1.00000
  Sb5 Sb 0.50000 0.00000 0.92342 1.00000
  Sb6 Sb 0.50000 0.00000 0.41549 1.00000
  Sb7 Sb 0.00000 0.50000 0.07658 1.00000
  Sb8 Sb 0.00000 0.50000 0.58451 1.00000
Get direct link