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NdNbSn

Alexandria ALEX

Alex-ID: agm013397250 · Space group: P2_1/m (#11)

Basic Information

Formula
NdNbSn
Alex-ID
agm013397250
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
459.94
ų
Cell a
4.1390
Å
Cell b
8.0336
Å
Cell c
13.8413
Å
α angle
87.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNbSn
Nd
6.00 · 33.3%
Nb
6.00 · 33.3%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2559
eV/atom
Formation energy
-0.2665
eV/atom
Corrected total energy
-117.8675
eV
Raw total energy
-117.8675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
24.8646
Total magnetisation
0.1033
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Nb NdSn

Computed at

2024-05-30 07:48:17.681409

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: agm013397250).

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 agm013397250
data_agm013397250
_cell_length_a     4.13904
_cell_length_b     8.03364
_cell_length_c     13.84129
_cell_angle_alpha  87.92910
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       459.94392
_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 0.25000 0.55060 0.61983 1.00000
  Nd2 Nd 0.75000 0.95221 0.27656 1.00000
  Nd3 Nd 0.25000 0.04779 0.72344 1.00000
  Nd4 Nd 0.25000 0.65182 0.91742 1.00000
  Nd5 Nd 0.75000 0.44940 0.38017 1.00000
  Nd6 Nd 0.75000 0.34818 0.08258 1.00000
  Nb1 Nb 0.75000 0.99685 0.92571 1.00000
  Nb2 Nb 0.75000 0.89390 0.53529 1.00000
  Nb3 Nb 0.25000 0.62983 0.21085 1.00000
  Nb4 Nb 0.25000 0.10610 0.46471 1.00000
  Nb5 Nb 0.75000 0.37017 0.78915 1.00000
  Nb6 Nb 0.25000 0.00315 0.07429 1.00000
  Sn1 Sn 0.75000 0.74592 0.08371 1.00000
  Sn2 Sn 0.25000 0.25357 0.24994 1.00000
  Sn3 Sn 0.25000 0.75136 0.41064 1.00000
  Sn4 Sn 0.25000 0.25408 0.91629 1.00000
  Sn5 Sn 0.75000 0.24864 0.58936 1.00000
  Sn6 Sn 0.75000 0.74643 0.75006 1.00000
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