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Nd8Ni5C12

Alexandria ALEX

Alex-ID: agm008221663 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd8Ni5C12
Alex-ID
agm008221663
Elements
3
Sites
25
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.53
ų
Cell a
14.0248
Å
Cell b
14.0248
Å
Cell c
7.4733
Å
α angle
90.43
°
β angle
90.43
°
γ angle
15.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ni5C12
Nd
8.00 · 32.0%
Ni
5.00 · 20.0%
C
12.00 · 48.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.2190
eV/atom
Corrected total energy
-183.2601
eV
Raw total energy
-183.2601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
12.9316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B8C12_1_spg12

Decomposition

Nd4C5 NdNi NdNiC2

Computed at

2024-09-13 11:12:13.217751

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: agm008221663).

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 agm008221663
data_agm008221663
_cell_length_a     14.02484
_cell_length_b     14.02484
_cell_length_c     7.47330
_cell_angle_alpha  90.42985
_cell_angle_beta   90.42985
_cell_angle_gamma  15.44764
_cell_volume       391.52655
_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 0.29450 0.29450 0.13770 1.00000
  Nd2 Nd 0.70550 0.70550 0.86230 1.00000
  Nd3 Nd 0.30145 0.30145 0.62532 1.00000
  Nd4 Nd 0.69855 0.69855 0.37468 1.00000
  Nd5 Nd 0.41414 0.41414 0.85186 1.00000
  Nd6 Nd 0.58586 0.58586 0.14814 1.00000
  Nd7 Nd 0.45612 0.45612 0.31433 1.00000
  Nd8 Nd 0.54388 0.54388 0.68567 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.10492 0.10492 0.51352 1.00000
  Ni3 Ni 0.89508 0.89508 0.48648 1.00000
  Ni4 Ni 0.12043 0.12043 0.84503 1.00000
  Ni5 Ni 0.87957 0.87957 0.15497 1.00000
  C1 C 0.02257 0.02257 0.22907 1.00000
  C2 C 0.97743 0.97743 0.77093 1.00000
  C3 C 0.04882 0.04882 0.37759 1.00000
  C4 C 0.95118 0.95118 0.62241 1.00000
  C5 C 0.16340 0.16340 0.62930 1.00000
  C6 C 0.83660 0.83660 0.37070 1.00000
  C7 C 0.21184 0.21184 0.62087 1.00000
  C8 C 0.78816 0.78816 0.37913 1.00000
  C9 C 0.15767 0.15767 0.06544 1.00000
  C10 C 0.84233 0.84233 0.93456 1.00000
  C11 C 0.20401 0.20401 0.11678 1.00000
  C12 C 0.79599 0.79599 0.88322 1.00000
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