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Nd3H9N2

Alexandria ALEX

Alex-ID: agm006205307 · Space group: Cm (#8)

Basic Information

Formula
Nd3H9N2
Alex-ID
agm006205307
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
146.56
ų
Cell a
3.6076
Å
Cell b
5.0760
Å
Cell c
11.2615
Å
α angle
90.01
°
β angle
89.79
°
γ angle
134.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3H9N2
N
2.00 · 14.3%
Nd
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.6959
eV/atom
Corrected total energy
-69.1220
eV
Raw total energy
-69.1220
eV

Electronic Structure

Indirect band gap
0.8959
eV
Direct band gap
0.9361
eV
DOS at Fermi level
-0.0169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_853_spg8

Decomposition

NdH3 H3N NdN

Computed at

2024-02-07 13:50:07

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: agm006205307).

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 agm006205307
data_agm006205307
_cell_length_a     3.60762
_cell_length_b     5.07605
_cell_length_c     11.26149
_cell_angle_alpha  90.00515
_cell_angle_beta   89.79170
_cell_angle_gamma  134.70895
_cell_volume       146.56028
_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
  N1 N 0.39027 0.69497 0.10432 1.00000
  N2 N 0.46695 0.23339 0.90390 1.00000
  Nd1 Nd 0.36494 0.68256 0.41877 1.00000
  Nd2 Nd 0.36765 0.18387 0.14064 1.00000
  Nd3 Nd 0.36334 0.18180 0.69071 1.00000
  H1 H 0.86811 0.68286 0.29616 1.00000
  H2 H 0.86806 0.18536 0.29615 1.00000
  H3 H 0.71272 0.19647 0.91416 1.00000
  H4 H 0.86510 0.68052 0.57069 1.00000
  H5 H 0.38687 0.69355 0.72590 1.00000
  H6 H 0.36413 0.18217 0.44136 1.00000
  H7 H 0.86509 0.18482 0.57069 1.00000
  H8 H 0.40342 0.70153 0.01234 1.00000
  H9 H 0.71335 0.51614 0.91419 1.00000
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