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Nd2Al5Ni3

Alexandria ALEX

Alex-ID: agm005608962 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Nd2Al5Ni3
Alex-ID
agm005608962
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
350.74
ų
Cell a
4.2128
Å
Cell b
6.6451
Å
Cell c
12.7048
Å
α angle
90.00
°
β angle
99.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al5Ni3
Nd
4.00 · 20.0%
Al
10.00 · 50.0%
Ni
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.5096
eV/atom
Corrected total energy
-101.4408
eV
Raw total energy
-101.4408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_171_spg36

Decomposition

NdAl3Ni2 NdAl2Ni

Computed at

2023-06-13 19:41:37.047437

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: agm005608962).

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 agm005608962
data_agm005608962
_cell_length_a     4.21277
_cell_length_b     6.64509
_cell_length_c     12.70479
_cell_angle_alpha  90.00000
_cell_angle_beta   99.54340
_cell_angle_gamma  90.00000
_cell_volume       350.73887
_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 0.47814 0.76923 0.95629 1.00000
  Nd2 Nd 0.17502 0.72075 0.35005 1.00000
  Nd3 Nd 0.82498 0.22075 0.64995 1.00000
  Nd4 Nd 0.52186 0.26923 0.04371 1.00000
  Al1 Al 0.40036 0.40335 0.80072 1.00000
  Al2 Al 0.28689 0.51379 0.57378 1.00000
  Al3 Al 0.71311 0.01379 0.42622 1.00000
  Al4 Al 0.13008 0.23968 0.26015 1.00000
  Al5 Al 0.29228 0.90737 0.58455 1.00000
  Al6 Al 0.94276 0.10101 0.88552 1.00000
  Al7 Al 0.70772 0.40737 0.41545 1.00000
  Al8 Al 0.86992 0.73968 0.73985 1.00000
  Al9 Al 0.05724 0.60101 0.11448 1.00000
  Al10 Al 0.59964 0.90335 0.19928 1.00000
  Ni1 Ni 0.77238 0.70958 0.54477 1.00000
  Ni2 Ni 0.60955 0.51935 0.21911 1.00000
  Ni3 Ni 0.05191 0.98071 0.10381 1.00000
  Ni4 Ni 0.22762 0.20958 0.45523 1.00000
  Ni5 Ni 0.94809 0.48071 0.89619 1.00000
  Ni6 Ni 0.39045 0.01935 0.78089 1.00000
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