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Nd2NCl2

Alexandria ALEX

Alex-ID: agm003398043 · Space group: C2/m (#12)

Basic Information

Formula
Nd2NCl2
Alex-ID
agm003398043
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.10
ų
Cell a
4.0501
Å
Cell b
7.6086
Å
Cell c
9.8869
Å
α angle
99.32
°
β angle
101.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2NCl2
Nd
4.00 · 40.0%
N
2.00 · 20.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-2.0597
eV/atom
Corrected total energy
-60.6071
eV
Raw total energy
-60.6071
eV

Electronic Structure

Indirect band gap
0.2142
eV
Direct band gap
0.2392
eV
DOS at Fermi level
2.0986
Total magnetisation
2.0088
μB

Additional Information

Prototype ID

AB2C2_1530_spg12

Decomposition

Nd2NCl Nd2NCl3

Computed at

2022-02-11 09:34:17.269038

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: agm003398043).

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 agm003398043
data_agm003398043
_cell_length_a     4.05014
_cell_length_b     7.60860
_cell_length_c     9.88692
_cell_angle_alpha  99.32310
_cell_angle_beta   101.81914
_cell_angle_gamma  90.00000
_cell_volume       294.10166
_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 0.16950 0.86169 0.33900 1.00000
  Nd2 Nd 0.83050 0.13831 0.66100 1.00000
  Nd3 Nd 0.32585 0.56287 0.65170 1.00000
  Nd4 Nd 0.67415 0.43713 0.34830 1.00000
  N1 N 0.21006 0.60411 0.42013 1.00000
  N2 N 0.78994 0.39589 0.57987 1.00000
  Cl1 Cl 0.10401 0.18621 0.20803 1.00000
  Cl2 Cl 0.89599 0.81379 0.79197 1.00000
  Cl3 Cl 0.42345 0.28801 0.84689 1.00000
  Cl4 Cl 0.57655 0.71199 0.15311 1.00000
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