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Nd6Ni8C

Alexandria ALEX

Alex-ID: agm073005643 · Space group: P-1 (#2)

Basic Information

Formula
Nd6Ni8C
Alex-ID
agm073005643
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
286.11
ų
Cell a
5.5651
Å
Cell b
6.8093
Å
Cell c
8.1881
Å
α angle
69.69
°
β angle
81.85
°
γ angle
80.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ni8C
Nd
6.00 · 40.0%
Ni
8.00 · 53.3%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.2009
eV/atom
Corrected total energy
-87.1424
eV
Raw total energy
-87.1424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
12.2565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_273_spg2

Decomposition

Nd15Ni32 Nd3Ni4 NdNiC2

Computed at

2024-10-05 15:46:35.288663

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: agm073005643).

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 agm073005643
data_agm073005643
_cell_length_a     5.56511
_cell_length_b     6.80932
_cell_length_c     8.18810
_cell_angle_alpha  69.68801
_cell_angle_beta   81.84626
_cell_angle_gamma  80.98022
_cell_volume       286.10920
_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 0.20486 0.61539 0.63861 1.00000
  Nd2 Nd 0.43040 0.24271 0.06001 1.00000
  Nd3 Nd 0.01407 0.09083 0.77081 1.00000
  Nd4 Nd 0.79514 0.38461 0.36139 1.00000
  Nd5 Nd 0.56960 0.75729 0.93999 1.00000
  Nd6 Nd 0.98593 0.90917 0.22919 1.00000
  Ni1 Ni 0.30160 0.09690 0.44909 1.00000
  Ni2 Ni 0.69840 0.90310 0.55091 1.00000
  Ni3 Ni 0.30189 0.50107 0.30461 1.00000
  Ni4 Ni 0.09696 0.62893 0.02563 1.00000
  Ni5 Ni 0.50081 0.80958 0.32221 1.00000
  Ni6 Ni 0.69811 0.49893 0.69539 1.00000
  Ni7 Ni 0.90304 0.37107 0.97437 1.00000
  Ni8 Ni 0.49919 0.19042 0.67779 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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