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Sc2Mn3MoN6

Alexandria ALEX

Alex-ID: agm040446327 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Mn3MoN6
Alex-ID
agm040446327
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.30
ų
Cell a
5.3355
Å
Cell b
5.3355
Å
Cell c
5.0297
Å
α angle
80.46
°
β angle
80.46
°
γ angle
120.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn3MoN6
Sc
2.00 · 16.7%
Mn
3.00 · 25.0%
Mo
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.9098
eV/atom
Corrected total energy
-109.6350
eV
Raw total energy
-109.6350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
6.9571
Total magnetisation
5.7547
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Sc2MoN3 MnN

Computed at

2024-10-15 03:22:09.380203

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: agm040446327).

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 agm040446327
data_agm040446327
_cell_length_a     5.33546
_cell_length_b     5.33546
_cell_length_c     5.02966
_cell_angle_alpha  80.46492
_cell_angle_beta   80.46492
_cell_angle_gamma  120.49411
_cell_volume       116.29928
_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 0.66912 0.33088 0.00000 1.00000
  Sc2 Sc 0.33088 0.66912 0.00000 1.00000
  Mn1 Mn 0.85077 0.14923 0.50000 1.00000
  Mn2 Mn 0.14923 0.85077 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  N1 N 0.58467 0.90909 0.27236 1.00000
  N2 N 0.75608 0.75608 0.73634 1.00000
  N3 N 0.41533 0.09091 0.72764 1.00000
  N4 N 0.90909 0.58467 0.27236 1.00000
  N5 N 0.24392 0.24392 0.26366 1.00000
  N6 N 0.09091 0.41533 0.72764 1.00000
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