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ScMn(NbN2)2

Alexandria ALEX

Alex-ID: agm012336271 · Space group: Imma (#74)

Basic Information

Formula
ScMn(NbN2)2
Alex-ID
agm012336271
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
175.10
ų
Cell a
6.2779
Å
Cell b
6.2779
Å
Cell c
6.2779
Å
α angle
120.04
°
β angle
119.85
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMn(NbN2)2
Sc
2.00 · 12.5%
Mn
2.00 · 12.5%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
-1.1774
eV/atom
Corrected total energy
-153.7401
eV
Raw total energy
-153.7401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
8.6392
Total magnetisation
8.1823
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Sc7NbN8 Mn2N Nb5N6 MnN

Computed at

2024-06-27 09:22:05.282857

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: agm012336271).

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 agm012336271
data_agm012336271
_cell_length_a     6.27789
_cell_length_b     6.27789
_cell_length_c     6.27789
_cell_angle_alpha  120.03766
_cell_angle_beta   119.85318
_cell_angle_gamma  90.09463
_cell_volume       175.09868
_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 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.25028 0.74930 0.50099 1.00000
  N2 N 0.74831 0.74930 0.99901 1.00000
  N3 N 0.25169 0.25070 0.00099 1.00000
  N4 N 0.74972 0.25070 0.49901 1.00000
  N5 N 0.25175 0.25612 0.50436 1.00000
  N6 N 0.25175 0.74739 0.99564 1.00000
  N7 N 0.74825 0.25261 0.00436 1.00000
  N8 N 0.74825 0.74388 0.49564 1.00000
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