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Nd3Ta2Ni7

Alexandria ALEX

Alex-ID: agm101198537 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Ta2Ni7
Alex-ID
agm101198537
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.45
ų
Cell a
8.8285
Å
Cell b
8.8285
Å
Cell c
8.8285
Å
α angle
34.93
°
β angle
34.93
°
γ angle
34.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ta2Ni7
Nd
3.00 · 25.0%
Ta
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.2251
eV/atom
Corrected total energy
-81.2108
eV
Raw total energy
-81.2108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Ta2Ni TaNi3 NdNi

Computed at

2025-05-17 06:22:58

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: agm101198537).

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 agm101198537
data_agm101198537
_cell_length_a     8.82852
_cell_length_b     8.82852
_cell_length_c     8.82852
_cell_angle_alpha  34.93482
_cell_angle_beta   34.93482
_cell_angle_gamma  34.93482
_cell_volume       201.45498
_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 0.86169 0.86169 0.86169 1.00000
  Nd3 Nd 0.13831 0.13831 0.13831 1.00000
  Ta1 Ta 0.66817 0.66817 0.66817 1.00000
  Ta2 Ta 0.33183 0.33183 0.33183 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.41908 0.41908 0.91055 1.00000
  Ni3 Ni 0.91055 0.41908 0.41908 1.00000
  Ni4 Ni 0.41908 0.91055 0.41908 1.00000
  Ni5 Ni 0.58092 0.58092 0.08945 1.00000
  Ni6 Ni 0.58092 0.08945 0.58092 1.00000
  Ni7 Ni 0.08945 0.58092 0.58092 1.00000
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