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NdCuSb2

Alexandria ALEX

Alex-ID: agm014289640 · Space group: I4/mmm (#139)

Basic Information

Formula
NdCuSb2
Alex-ID
agm014289640
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.80
ų
Cell a
10.7416
Å
Cell b
10.7416
Å
Cell c
10.7416
Å
α angle
156.63
°
β angle
156.63
°
γ angle
33.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCuSb2
Nd
2.00 · 25.0%
Cu
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.6362
eV/atom
Corrected total energy
-39.4435
eV
Raw total energy
-39.4435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_173_spg42

Decomposition

NdCuSb2

Computed at

2024-09-13 13:35:25.549171

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: agm014289640).

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 agm014289640
data_agm014289640
_cell_length_a     10.74161
_cell_length_b     10.74161
_cell_length_c     10.74161
_cell_angle_alpha  156.63191
_cell_angle_beta   156.63191
_cell_angle_gamma  33.28497
_cell_volume       194.80332
_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 0.12610 0.12610 0.00000 1.00000
  Nd2 Nd 0.87390 0.87390 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.32613 0.32613 0.00000 1.00000
  Sb4 Sb 0.67387 0.67387 0.00000 1.00000
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