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Nd5Ni19

Alexandria ALEX

Alex-ID: agm005251685 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd5Ni19
Alex-ID
agm005251685
Elements
2
Sites
24
Space group
R-3m (#166)
Crystal system
trigonal
Volume
350.86
ų
Cell a
5.0018
Å
Cell b
5.0018
Å
Cell c
16.4493
Å
α angle
81.26
°
β angle
81.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ni19
Nd
5.00 · 20.8%
Ni
19.00 · 79.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2975
eV/atom
Corrected total energy
-140.8956
eV
Raw total energy
-140.8956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
26.2089
Total magnetisation
-3.8458
μB

Additional Information

Prototype ID

A5B19_1_spg166

Decomposition

Nd5Ni19

Computed at

2024-10-06 03:30:59

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: agm005251685).

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 agm005251685
data_agm005251685
_cell_length_a     5.00177
_cell_length_b     5.00177
_cell_length_c     16.44930
_cell_angle_alpha  81.25507
_cell_angle_beta   81.25507
_cell_angle_gamma  60.00001
_cell_volume       350.85568
_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
  Nd2 Nd 0.07820 0.07820 0.76541 1.00000
  Nd3 Nd 0.92180 0.92180 0.23459 1.00000
  Nd4 Nd 0.15151 0.15151 0.54547 1.00000
  Nd5 Nd 0.84849 0.84849 0.45453 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.25116 0.25116 0.24653 1.00000
  Ni3 Ni 0.74884 0.74884 0.75347 1.00000
  Ni4 Ni 0.33328 0.33328 0.00012 1.00000
  Ni5 Ni 0.66672 0.66672 0.99988 1.00000
  Ni6 Ni 0.41510 0.41510 0.75470 1.00000
  Ni7 Ni 0.58490 0.58490 0.24530 1.00000
  Ni8 Ni 0.12353 0.62235 0.63177 1.00000
  Ni9 Ni 0.62235 0.62235 0.63177 1.00000
  Ni10 Ni 0.62235 0.12353 0.63177 1.00000
  Ni11 Ni 0.87647 0.37765 0.36823 1.00000
  Ni12 Ni 0.37765 0.37765 0.36823 1.00000
  Ni13 Ni 0.37765 0.87647 0.36823 1.00000
  Ni14 Ni 0.04041 0.54084 0.87792 1.00000
  Ni15 Ni 0.54084 0.54084 0.87792 1.00000
  Ni16 Ni 0.54084 0.04041 0.87792 1.00000
  Ni17 Ni 0.95959 0.45916 0.12208 1.00000
  Ni18 Ni 0.45916 0.45916 0.12208 1.00000
  Ni19 Ni 0.45916 0.95959 0.12208 1.00000
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