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Sc2Cr3MoN6

Alexandria ALEX

Alex-ID: agm033707236 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Cr3MoN6
Alex-ID
agm033707236
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.42
ų
Cell a
6.7279
Å
Cell b
6.7279
Å
Cell c
6.0061
Å
α angle
80.18
°
β angle
80.18
°
γ angle
26.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cr3MoN6
Sc
2.00 · 16.7%
Cr
3.00 · 25.0%
Mo
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-1.0870
eV/atom
Corrected total energy
-113.1233
eV
Raw total energy
-113.1233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
1.5215
Total magnetisation
6.5527
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CrN Sc2MoN3

Computed at

2024-08-08 02:21:23.056065

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: agm033707236).

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 agm033707236
data_agm033707236
_cell_length_a     6.72789
_cell_length_b     6.72789
_cell_length_c     6.00608
_cell_angle_alpha  80.17964
_cell_angle_beta   80.17964
_cell_angle_gamma  26.25757
_cell_volume       118.41504
_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 0.16731 0.16731 0.66882 1.00000
  Sc2 Sc 0.83269 0.83269 0.33118 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.15813 0.15813 0.15989 1.00000
  Cr3 Cr 0.84187 0.84187 0.84011 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.67006 0.67006 0.92799 1.00000
  N2 N 0.33784 0.33784 0.59545 1.00000
  N3 N 0.32994 0.32994 0.07201 1.00000
  N4 N 0.00430 0.00430 0.26155 1.00000
  N5 N 0.99570 0.99570 0.73845 1.00000
  N6 N 0.66216 0.66216 0.40455 1.00000
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