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HEAS Data Platform · Materials Science Database

Sc3Cr4FeN8

Alexandria ALEX

Alex-ID: agm053607039 · Space group: R-3m (#166)

Basic Information

Formula
Sc3Cr4FeN8
Alex-ID
agm053607039
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.75
ų
Cell a
6.0172
Å
Cell b
6.0172
Å
Cell c
6.0172
Å
α angle
60.78
°
β angle
60.78
°
γ angle
60.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cr4FeN8
Sc
3.00 · 18.8%
Cr
4.00 · 25.0%
Fe
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-1.0859
eV/atom
Corrected total energy
-146.9442
eV
Raw total energy
-146.9442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
13.3468
Total magnetisation
13.4535
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CrN ScN FeN

Computed at

2024-08-15 01:12:44.904570

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: agm053607039).

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 agm053607039
data_agm053607039
_cell_length_a     6.01717
_cell_length_b     6.01717
_cell_length_c     6.01717
_cell_angle_alpha  60.77776
_cell_angle_beta   60.77776
_cell_angle_gamma  60.77776
_cell_volume       156.75264
_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 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 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 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  N1 N 0.25339 0.25339 0.76299 1.00000
  N2 N 0.25339 0.76299 0.25339 1.00000
  N3 N 0.24366 0.24366 0.24366 1.00000
  N4 N 0.76299 0.25339 0.25339 1.00000
  N5 N 0.23701 0.74661 0.74661 1.00000
  N6 N 0.75634 0.75634 0.75634 1.00000
  N7 N 0.74661 0.23701 0.74661 1.00000
  N8 N 0.74661 0.74661 0.23701 1.00000
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