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Nd8N4O3

Alexandria ALEX

Alex-ID: agm005698617 · Space group: C2/m (#12)

Basic Information

Formula
Nd8N4O3
Alex-ID
agm005698617
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.80
ų
Cell a
7.2473
Å
Cell b
7.2525
Å
Cell c
7.2525
Å
α angle
90.22
°
β angle
119.78
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8N4O3
Nd
8.00 · 53.3%
N
4.00 · 26.7%
O
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-2.1060
eV/atom
Corrected total energy
-116.4534
eV
Raw total energy
-114.3465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
5.5439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Nd2NO Nd3N2O Nd

Computed at

2023-07-01 10:47:28.964834

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: agm005698617).

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 agm005698617
data_agm005698617
_cell_length_a     7.24726
_cell_length_b     7.25247
_cell_length_c     7.25247
_cell_angle_alpha  90.22349
_cell_angle_beta   119.78116
_cell_angle_gamma  119.78115
_cell_volume       270.79777
_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 0.48419 0.23970 0.23970 1.00000
  Nd2 Nd 1.00000 0.75609 0.24391 1.00000
  Nd3 Nd 0.99643 0.24462 0.24462 1.00000
  Nd4 Nd 0.50000 0.75330 0.24670 1.00000
  Nd5 Nd 0.50000 0.24670 0.75330 1.00000
  Nd6 Nd 0.00357 0.75538 0.75538 1.00000
  Nd7 Nd 0.00000 0.24391 0.75609 1.00000
  Nd8 Nd 0.51581 0.76030 0.76030 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
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