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NdNbNi10

Alexandria ALEX

Alex-ID: agm005591997 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
NdNbNi10
Alex-ID
agm005591997
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
159.01
ų
Cell a
3.9769
Å
Cell b
4.7913
Å
Cell c
8.3449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNbNi10
Nd
1.00 · 8.3%
Nb
1.00 · 8.3%
Ni
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-0.1499
eV/atom
Corrected total energy
-74.4794
eV
Raw total energy
-74.4794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
14.9736
Total magnetisation
2.0314
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

NdNi5 NbNi3 Ni

Computed at

2023-06-09 06:36:38.640612

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: agm005591997).

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 agm005591997
data_agm005591997
_cell_length_a     3.97693
_cell_length_b     4.79125
_cell_length_c     8.34491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.00767
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.34522 1.00000
  Ni2 Ni 0.00000 0.50000 0.81397 1.00000
  Ni3 Ni 0.00000 0.50000 0.18603 1.00000
  Ni4 Ni 0.00000 0.00000 0.65478 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  Ni7 Ni 0.50000 0.25709 0.26283 1.00000
  Ni8 Ni 0.50000 0.74291 0.73717 1.00000
  Ni9 Ni 0.50000 0.74291 0.26283 1.00000
  Ni10 Ni 0.50000 0.25709 0.73717 1.00000
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