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HEAS Data Platform · Materials Science Database

Sc2MnNbN4

Alexandria ALEX

Alex-ID: agm012330342 · Space group: Imma (#74)

Basic Information

Formula
Sc2MnNbN4
Alex-ID
agm012330342
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
174.21
ų
Cell a
6.3041
Å
Cell b
6.3041
Å
Cell c
6.3041
Å
α angle
121.54
°
β angle
120.58
°
γ angle
88.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2MnNbN4
Sc
4.00 · 25.0%
Mn
2.00 · 12.5%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-1.4213
eV/atom
Corrected total energy
-150.1649
eV
Raw total energy
-150.1649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
6.8236
Total magnetisation
7.1443
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Sc7NbN8 Mn2N Nb5N6 MnN

Computed at

2024-06-27 09:18:13.330922

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: agm012330342).

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 agm012330342
data_agm012330342
_cell_length_a     6.30408
_cell_length_b     6.30408
_cell_length_c     6.30408
_cell_angle_alpha  121.53641
_cell_angle_beta   120.57815
_cell_angle_gamma  88.18036
_cell_volume       174.21146
_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 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  N1 N 0.74525 0.74223 0.00302 1.00000
  N2 N 0.23921 0.74223 0.49698 1.00000
  N3 N 0.76079 0.25777 0.50302 1.00000
  N4 N 0.25475 0.25777 0.99698 1.00000
  N5 N 0.24460 0.75359 0.00900 1.00000
  N6 N 0.24460 0.23560 0.49100 1.00000
  N7 N 0.75540 0.76440 0.50900 1.00000
  N8 N 0.75540 0.24641 0.99100 1.00000
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