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Nd8H3C4N

Alexandria ALEX

Alex-ID: agm006748832 · Space group: R-3m (#166)

Basic Information

Formula
Nd8H3C4N
Alex-ID
agm006748832
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
294.66
ų
Cell a
7.4535
Å
Cell b
7.4535
Å
Cell c
7.4535
Å
α angle
60.28
°
β angle
60.28
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8H3C4N
Nd
8.00 · 50.0%
H
3.00 · 18.8%
C
4.00 · 25.0%
N
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.4245
eV/atom
Corrected total energy
-99.5387
eV
Raw total energy
-99.5387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7258
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Nd6HN5 Nd4C5 NdH2 Nd

Computed at

2024-03-05 09:34:12.420664

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: agm006748832).

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 agm006748832
data_agm006748832
_cell_length_a     7.45346
_cell_length_b     7.45346
_cell_length_c     7.45346
_cell_angle_alpha  60.28227
_cell_angle_beta   60.28227
_cell_angle_gamma  60.28227
_cell_volume       294.66243
_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 0.75154 0.23438 0.75154 1.00000
  Nd2 Nd 0.75154 0.75154 0.23438 1.00000
  Nd3 Nd 0.75705 0.75705 0.75705 1.00000
  Nd4 Nd 0.23438 0.75154 0.75154 1.00000
  Nd5 Nd 0.76562 0.24846 0.24846 1.00000
  Nd6 Nd 0.24295 0.24295 0.24295 1.00000
  Nd7 Nd 0.24846 0.24846 0.76562 1.00000
  Nd8 Nd 0.24846 0.76562 0.24846 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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