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Nd8C(NO)3

Alexandria ALEX

Alex-ID: agm062098547 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd8C(NO)3
Alex-ID
agm062098547
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.04
ų
Cell a
7.2836
Å
Cell b
7.2836
Å
Cell c
7.2836
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8C(NO)3
Nd
8.00 · 53.3%
C
1.00 · 6.7%
N
3.00 · 20.0%
O
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-1.9410
eV/atom
Corrected total energy
-115.2506
eV
Raw total energy
-113.1437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0139
Total magnetisation
0.6264
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Nd6CN2O3 Nd3N2O Nd4C5 Nd

Computed at

2025-03-02 07:39:52

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: agm062098547).

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 agm062098547
data_agm062098547
_cell_length_a     7.28363
_cell_length_b     7.28363
_cell_length_c     7.28363
_cell_angle_alpha  59.96946
_cell_angle_beta   59.96946
_cell_angle_gamma  59.96946
_cell_volume       273.04141
_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 0.74669 0.74669 0.74669 1.00000
  Nd2 Nd 0.25331 0.25331 0.25331 1.00000
  Nd3 Nd 0.25498 0.25498 0.74126 1.00000
  Nd4 Nd 0.74502 0.74502 0.25874 1.00000
  Nd5 Nd 0.74126 0.25498 0.25498 1.00000
  Nd6 Nd 0.25874 0.74502 0.74502 1.00000
  Nd7 Nd 0.25498 0.74126 0.25498 1.00000
  Nd8 Nd 0.74502 0.25874 0.74502 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
  N3 N 0.50000 0.00000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.00000 0.50000 0.00000 1.00000
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