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Nd3Cu5Sb

Alexandria ALEX

Alex-ID: agm072579822 · Space group: P1 (#1)

Basic Information

Formula
Nd3Cu5Sb
Alex-ID
agm072579822
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.64
ų
Cell a
5.5928
Å
Cell b
5.9535
Å
Cell c
6.4528
Å
α angle
106.98
°
β angle
103.37
°
γ angle
101.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Cu5Sb
Nd
3.00 · 33.3%
Cu
5.00 · 55.6%
Sb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-0.2141
eV/atom
Corrected total energy
-41.1657
eV
Raw total energy
-41.1657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1155_spg1

Decomposition

NdCu5 NdCu2 NdSb

Computed at

2024-09-24 05:37:42.741321

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: agm072579822).

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 agm072579822
data_agm072579822
_cell_length_a     5.59279
_cell_length_b     5.95354
_cell_length_c     6.45283
_cell_angle_alpha  106.97716
_cell_angle_beta   103.36663
_cell_angle_gamma  101.40294
_cell_volume       191.63687
_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 0.99532 0.38839 0.97947 1.00000
  Nd2 Nd 0.57561 0.69859 0.62861 1.00000
  Nd3 Nd 0.07595 0.97182 0.36866 1.00000
  Cu1 Cu 0.56825 0.34193 0.19730 1.00000
  Cu2 Cu 0.51213 0.74188 0.14652 1.00000
  Cu3 Cu 0.42783 0.31736 0.79638 1.00000
  Cu4 Cu 0.64118 0.15246 0.49167 1.00000
  Cu5 Cu 0.01400 0.47690 0.50406 1.00000
  Sb1 Sb 0.18989 0.91070 0.88729 1.00000
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