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Nd(AlI4)2

Alexandria ALEX

Alex-ID: agm003523907 · Space group: C2/m (#12)

Basic Information

Formula
Nd(AlI4)2
Alex-ID
agm003523907
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
583.14
ų
Cell a
7.3564
Å
Cell b
9.1020
Å
Cell c
9.1020
Å
α angle
75.79
°
β angle
82.71
°
γ angle
82.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(AlI4)2
Nd
1.00 · 9.1%
Al
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.8106
eV/atom
Corrected total energy
-33.5815
eV
Raw total energy
-33.5815
eV

Electronic Structure

Indirect band gap
0.0444
eV
Direct band gap
0.2924
eV
DOS at Fermi level
2.7750
Total magnetisation
0.8920
μB

Additional Information

Prototype ID

AB2C8_352_spg12

Decomposition

Nd(AlI4)3 NdI3 Al

Computed at

2022-04-24 20:04:18.292078

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: agm003523907).

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 agm003523907
data_agm003523907
_cell_length_a     7.35644
_cell_length_b     9.10205
_cell_length_c     9.10205
_cell_angle_alpha  75.79214
_cell_angle_beta   82.71491
_cell_angle_gamma  82.71491
_cell_volume       583.14049
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.65529 0.80317 0.80317 1.00000
  Al2 Al 0.34471 0.19683 0.19683 1.00000
  I1 I 0.23457 0.28244 0.92182 1.00000
  I2 I 0.76543 0.07818 0.71756 1.00000
  I3 I 0.29214 0.80862 0.80862 1.00000
  I4 I 0.70786 0.19138 0.19138 1.00000
  I5 I 0.23457 0.92182 0.28244 1.00000
  I6 I 0.76543 0.71756 0.07818 1.00000
  I7 I 0.79821 0.63111 0.63111 1.00000
  I8 I 0.20179 0.36889 0.36889 1.00000
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