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ScCr(MoN3)2

Alexandria ALEX

Alex-ID: agm058772856 · Space group: C2/c (#15)

Basic Information

Formula
ScCr(MoN3)2
Alex-ID
agm058772856
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
264.81
ų
Cell a
7.2193
Å
Cell b
7.2193
Å
Cell c
5.8095
Å
α angle
69.48
°
β angle
69.48
°
γ angle
79.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCr(MoN3)2
Sc
2.00 · 10.0%
Cr
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
-0.7096
eV/atom
Corrected total energy
-184.8554
eV
Raw total energy
-184.8554
eV

Electronic Structure

Indirect band gap
0.1491
eV
Direct band gap
0.2919
eV
DOS at Fermi level
1.0554
Total magnetisation
6.0440
μB

Additional Information

Prototype ID

ABC2D6_572_spg15

Decomposition

MoN2 CrN ScN

Computed at

2024-10-15 12:57:50.026844

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: agm058772856).

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 agm058772856
data_agm058772856
_cell_length_a     7.21935
_cell_length_b     7.21935
_cell_length_c     5.80951
_cell_angle_alpha  69.47810
_cell_angle_beta   69.47810
_cell_angle_gamma  79.08970
_cell_volume       264.81308
_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 0.90583 0.09417 0.75000 1.00000
  Sc2 Sc 0.09417 0.90583 0.25000 1.00000
  Cr1 Cr 0.25328 0.74672 0.75000 1.00000
  Cr2 Cr 0.74672 0.25328 0.25000 1.00000
  Mo1 Mo 0.77964 0.61473 0.85548 1.00000
  Mo2 Mo 0.38527 0.22036 0.64452 1.00000
  Mo3 Mo 0.22036 0.38527 0.14452 1.00000
  Mo4 Mo 0.61473 0.77964 0.35548 1.00000
  N1 N 0.98438 0.78984 0.68733 1.00000
  N2 N 0.21016 0.01562 0.81267 1.00000
  N3 N 0.01562 0.21016 0.31267 1.00000
  N4 N 0.78984 0.98438 0.18733 1.00000
  N5 N 0.86159 0.36604 0.84430 1.00000
  N6 N 0.63396 0.13841 0.65570 1.00000
  N7 N 0.13841 0.63396 0.15570 1.00000
  N8 N 0.36604 0.86159 0.34430 1.00000
  N9 N 0.55877 0.70694 0.71584 1.00000
  N10 N 0.29306 0.44123 0.78416 1.00000
  N11 N 0.44123 0.29306 0.28416 1.00000
  N12 N 0.70694 0.55877 0.21584 1.00000
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