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Nd3(IN)2

Alexandria ALEX

Alex-ID: agm005559652 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(IN)2
Alex-ID
agm005559652
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.90
ų
Cell a
7.0797
Å
Cell b
7.0797
Å
Cell c
8.7344
Å
α angle
56.71
°
β angle
56.71
°
γ angle
32.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(IN)2
Nd
3.00 · 42.9%
I
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-1.4453
eV/atom
Corrected total energy
-43.4396
eV
Raw total energy
-43.4396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_256_spg12

Decomposition

Nd4I5N Nd2I3N NdN

Computed at

2023-06-13 09:54:58.772826

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: agm005559652).

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 agm005559652
data_agm005559652
_cell_length_a     7.07971
_cell_length_b     7.07971
_cell_length_c     8.73440
_cell_angle_alpha  56.71161
_cell_angle_beta   56.71161
_cell_angle_gamma  32.48183
_cell_volume       192.90150
_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
  Nd2 Nd 0.80400 0.80400 0.80252 1.00000
  Nd3 Nd 0.19600 0.19600 0.19748 1.00000
  I1 I 0.57596 0.57596 0.63824 1.00000
  I2 I 0.42404 0.42404 0.36176 1.00000
  N1 N 0.80442 0.80442 0.06591 1.00000
  N2 N 0.19558 0.19558 0.93409 1.00000
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