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ScCr5N6

Alexandria ALEX

Alex-ID: agm040742579 · Space group: C2/m (#12)

Basic Information

Formula
ScCr5N6
Alex-ID
agm040742579
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.43
ų
Cell a
5.1626
Å
Cell b
5.1626
Å
Cell c
5.1657
Å
α angle
80.40
°
β angle
80.40
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCr5N6
Sc
1.00 · 8.3%
Cr
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.8189
eV/atom
Corrected total energy
-111.9905
eV
Raw total energy
-111.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
10.2333
Total magnetisation
13.0252
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

CrN ScN

Computed at

2024-08-13 17:56:29.319761

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: agm040742579).

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 agm040742579
data_agm040742579
_cell_length_a     5.16261
_cell_length_b     5.16261
_cell_length_c     5.16574
_cell_angle_alpha  80.39913
_cell_angle_beta   80.39913
_cell_angle_gamma  119.98415
_cell_volume       112.42676
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.83344 0.16656 0.50000 1.00000
  Cr2 Cr 0.16656 0.83344 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Cr4 Cr 0.66654 0.33346 0.00000 1.00000
  Cr5 Cr 0.33346 0.66654 0.00000 1.00000
  N1 N 0.56545 0.91281 0.25985 1.00000
  N2 N 0.73624 0.73624 0.74610 1.00000
  N3 N 0.43455 0.08719 0.74015 1.00000
  N4 N 0.91281 0.56545 0.25985 1.00000
  N5 N 0.26376 0.26376 0.25390 1.00000
  N6 N 0.08719 0.43455 0.74015 1.00000
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