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Nd6AlIn5

Alexandria ALEX

Alex-ID: agm006115532 · Space group: Cmmm (#65)

Basic Information

Formula
Nd6AlIn5
Alex-ID
agm006115532
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
343.37
ų
Cell a
5.4478
Å
Cell b
7.7128
Å
Cell c
8.6144
Å
α angle
90.00
°
β angle
71.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6AlIn5
Nd
6.00 · 50.0%
Al
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.4509
eV/atom
Corrected total energy
-51.6390
eV
Raw total energy
-51.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.6882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

NdAl NdIn

Computed at

2023-09-16 02:12:44.609159

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: agm006115532).

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 agm006115532
data_agm006115532
_cell_length_a     5.44782
_cell_length_b     7.71276
_cell_length_c     8.61438
_cell_angle_alpha  89.99963
_cell_angle_beta   71.55674
_cell_angle_gamma  89.99855
_cell_volume       343.36551
_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 0.83612 0.75226 0.32804 1.00000
  Nd2 Nd 0.83606 0.24774 0.32804 1.00000
  Nd3 Nd 0.50004 0.24492 0.00000 1.00000
  Nd4 Nd 0.49996 0.75508 1.00000 1.00000
  Nd5 Nd 0.16394 0.75226 0.67196 1.00000
  Nd6 Nd 0.16388 0.24774 0.67196 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66770 0.50000 0.66434 1.00000
  In2 In 0.33177 1.00000 0.33672 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66823 0.00000 0.66328 1.00000
  In5 In 0.33230 0.50000 0.33566 1.00000
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