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Sc4Cr3FeN8

Alexandria ALEX

Alex-ID: agm064599752 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc4Cr3FeN8
Alex-ID
agm064599752
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.71
ų
Cell a
5.9984
Å
Cell b
5.9984
Å
Cell c
5.9984
Å
α angle
61.78
°
β angle
61.78
°
γ angle
61.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Cr3FeN8
Sc
4.00 · 25.0%
Cr
3.00 · 18.8%
Fe
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-1.2815
eV/atom
Corrected total energy
-146.7834
eV
Raw total energy
-146.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5361
Total magnetisation
8.9198
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CrN ScN FeN

Computed at

2024-08-08 02:57:07.394241

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: agm064599752).

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 agm064599752
data_agm064599752
_cell_length_a     5.99843
_cell_length_b     5.99843
_cell_length_c     5.99843
_cell_angle_alpha  61.78174
_cell_angle_beta   61.78174
_cell_angle_gamma  61.78174
_cell_volume       158.70677
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  N1 N 0.74257 0.24286 0.24286 1.00000
  N2 N 0.24286 0.24286 0.74257 1.00000
  N3 N 0.25650 0.25650 0.25650 1.00000
  N4 N 0.24286 0.74257 0.24286 1.00000
  N5 N 0.75714 0.25743 0.75714 1.00000
  N6 N 0.74350 0.74350 0.74350 1.00000
  N7 N 0.75714 0.75714 0.25743 1.00000
  N8 N 0.25743 0.75714 0.75714 1.00000
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