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Nd2Al2Ni2C

Alexandria ALEX

Alex-ID: agm026693100 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Al2Ni2C
Alex-ID
agm026693100
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.17
ų
Cell a
4.1003
Å
Cell b
5.7988
Å
Cell c
6.3532
Å
α angle
71.60
°
β angle
71.15
°
γ angle
69.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al2Ni2C
Nd
2.00 · 28.6%
Al
2.00 · 28.6%
Ni
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.4165
eV/atom
Corrected total energy
-40.7428
eV
Raw total energy
-40.7428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
4.7173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

NdAlNi2 NdAl3Ni2 Nd3(AlNi2)2 Nd4C5

Computed at

2025-06-07 12:16:57

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: agm026693100).

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 agm026693100
data_agm026693100
_cell_length_a     4.10035
_cell_length_b     5.79884
_cell_length_c     6.35316
_cell_angle_alpha  71.59806
_cell_angle_beta   71.15459
_cell_angle_gamma  69.22022
_cell_volume       130.16604
_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 0.44271 0.30128 0.81281 1.00000
  Nd2 Nd 0.55729 0.69872 0.18719 1.00000
  Al1 Al 0.81354 0.78868 0.58288 1.00000
  Al2 Al 0.18646 0.21132 0.41712 1.00000
  Ni1 Ni 0.81100 0.13977 0.24002 1.00000
  Ni2 Ni 0.18900 0.86023 0.75998 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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