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Nd8C3I3N

Alexandria ALEX

Alex-ID: agm004701403 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd8C3I3N
Alex-ID
agm004701403
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
393.43
ų
Cell a
7.6424
Å
Cell b
7.6529
Å
Cell c
8.9385
Å
α angle
115.38
°
β angle
89.98
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8C3I3N
Nd
8.00 · 53.3%
C
3.00 · 20.0%
I
3.00 · 20.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.7123
eV/atom
Corrected total energy
-89.1380
eV
Raw total energy
-89.1380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.4213
Total magnetisation
1.1450
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Nd6N5 Nd Nd2CI

Computed at

2023-02-08 09:49:06.781649

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: agm004701403).

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 agm004701403
data_agm004701403
_cell_length_a     7.64245
_cell_length_b     7.65293
_cell_length_c     8.93846
_cell_angle_alpha  115.38115
_cell_angle_beta   89.98357
_cell_angle_gamma  120.00186
_cell_volume       393.43297
_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 0.27528 0.55072 0.32626 1.00000
  Nd2 Nd 0.72472 0.44928 0.67374 1.00000
  Nd3 Nd 0.77592 0.55198 0.32602 1.00000
  Nd4 Nd 0.22408 0.44802 0.67398 1.00000
  Nd5 Nd 0.77582 0.04982 0.32610 1.00000
  Nd6 Nd 0.22418 0.95018 0.67390 1.00000
  Nd7 Nd 0.27395 0.04976 0.32606 1.00000
  Nd8 Nd 0.72605 0.95024 0.67394 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.50000 0.00000 1.00000
  I3 I 0.50000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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