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Nd4Cu5Sb7

Alexandria ALEX

Alex-ID: agm008558271 · Space group: I-42m (#121)

Basic Information

Formula
Nd4Cu5Sb7
Alex-ID
agm008558271
Elements
3
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
377.59
ų
Cell a
11.1374
Å
Cell b
11.1374
Å
Cell c
11.1374
Å
α angle
148.42
°
β angle
148.42
°
γ angle
45.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Cu5Sb7
Nd
4.00 · 25.0%
Cu
5.00 · 31.3%
Sb
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.5753
eV/atom
Corrected total energy
-77.9503
eV
Raw total energy
-77.9503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
3.4854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5C7_13_spg121

Decomposition

Nd3Cu3Sb4 NdCuSb2 Cu

Computed at

2024-06-24 11:23:51.929918

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: agm008558271).

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 agm008558271
data_agm008558271
_cell_length_a     11.13740
_cell_length_b     11.13740
_cell_length_c     11.13740
_cell_angle_alpha  148.42340
_cell_angle_beta   148.42340
_cell_angle_gamma  45.26073
_cell_volume       377.59090
_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 0.12263 0.12263 0.49124 1.00000
  Nd2 Nd 0.63139 0.63139 0.50876 1.00000
  Nd3 Nd 0.36861 0.87737 0.00000 1.00000
  Nd4 Nd 0.87737 0.36861 0.00000 1.00000
  Cu1 Cu 0.24759 0.24759 0.00000 1.00000
  Cu2 Cu 0.75241 0.75241 0.00000 1.00000
  Cu3 Cu 0.25000 0.75000 0.50000 1.00000
  Cu4 Cu 0.75000 0.25000 0.50000 1.00000
  Cu5 Cu 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.91675 0.91675 0.48967 1.00000
  Sb2 Sb 0.42709 0.42709 0.51033 1.00000
  Sb3 Sb 0.57291 0.08325 0.00000 1.00000
  Sb4 Sb 0.08325 0.57291 0.00000 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
  Sb6 Sb 0.50000 0.00000 0.50000 1.00000
  Sb7 Sb 0.00000 0.50000 0.50000 1.00000
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