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Nd12Al2In5

Alexandria ALEX

Alex-ID: agm003371806 · Space group: C2/m (#12)

Basic Information

Formula
Nd12Al2In5
Alex-ID
agm003371806
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
592.92
ų
Cell a
8.6041
Å
Cell b
9.0909
Å
Cell c
8.7021
Å
α angle
82.45
°
β angle
90.00
°
γ angle
118.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Al2In5
Nd
12.00 · 63.2%
Al
2.00 · 10.5%
In
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
-0.1648
eV/atom
Corrected total energy
-81.7385
eV
Raw total energy
-81.7385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_51_spg12

Decomposition

Nd2In NdAl

Computed at

2022-02-06 11:55:37.613009

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: agm003371806).

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 agm003371806
data_agm003371806
_cell_length_a     8.60411
_cell_length_b     9.09088
_cell_length_c     8.70206
_cell_angle_alpha  82.44894
_cell_angle_beta   90.00000
_cell_angle_gamma  118.24398
_cell_volume       592.91693
_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 0.95128 0.90255 0.16276 1.00000
  Nd2 Nd 0.02883 0.67369 0.85466 1.00000
  Nd3 Nd 0.64485 0.67369 0.85466 1.00000
  Nd4 Nd 0.12989 0.71979 0.41140 1.00000
  Nd5 Nd 0.58990 0.71979 0.41140 1.00000
  Nd6 Nd 0.46037 0.92073 0.70022 1.00000
  Nd7 Nd 0.53963 0.07927 0.29978 1.00000
  Nd8 Nd 0.87011 0.28021 0.58860 1.00000
  Nd9 Nd 0.41010 0.28021 0.58860 1.00000
  Nd10 Nd 0.97117 0.32631 0.14534 1.00000
  Nd11 Nd 0.35515 0.32631 0.14534 1.00000
  Nd12 Nd 0.04872 0.09745 0.83724 1.00000
  Al1 Al 0.68094 1.00000 1.00000 1.00000
  Al2 Al 0.31906 0.00000 0.00000 1.00000
  In1 In 0.25589 0.51178 0.71510 1.00000
  In2 In 0.35231 0.70463 0.09938 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.64769 0.29537 0.90062 1.00000
  In5 In 0.74411 0.48822 0.28490 1.00000
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