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NdCr4Si3N8

Alexandria ALEX

Alex-ID: agm044663879 · Space group: R-3m (#166)

Basic Information

Formula
NdCr4Si3N8
Alex-ID
agm044663879
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.56
ų
Cell a
6.0605
Å
Cell b
6.0605
Å
Cell c
6.0605
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCr4Si3N8
Nd
1.00 · 6.3%
Cr
4.00 · 25.0%
Si
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.7253
eV/atom
Formation energy
-0.3719
eV/atom
Corrected total energy
-129.1046
eV
Raw total energy
-129.1046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
7.4355
Total magnetisation
12.4520
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd3Si6N11 Cr2N CrN Si3N4

Computed at

2024-08-15 01:21:24.364307

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: agm044663879).

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 agm044663879
data_agm044663879
_cell_length_a     6.06045
_cell_length_b     6.06045
_cell_length_c     6.06045
_cell_angle_alpha  60.04546
_cell_angle_beta   60.04546
_cell_angle_gamma  60.04546
_cell_volume       157.56052
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  N1 N 0.73100 0.29842 0.73100 1.00000
  N2 N 0.73100 0.73100 0.29842 1.00000
  N3 N 0.73714 0.73714 0.73714 1.00000
  N4 N 0.29842 0.73100 0.73100 1.00000
  N5 N 0.70158 0.26900 0.26900 1.00000
  N6 N 0.26286 0.26286 0.26286 1.00000
  N7 N 0.26900 0.26900 0.70158 1.00000
  N8 N 0.26900 0.70158 0.26900 1.00000
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