Navigation

HEAS Data Platform · Materials Science Database

Sc(MnN3)2

Alexandria ALEX

Alex-ID: agm097699376 · Space group: P1 (#1)

Basic Information

Formula
Sc(MnN3)2
Alex-ID
agm097699376
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.38
ų
Cell a
3.5919
Å
Cell b
4.6994
Å
Cell c
7.9883
Å
α angle
88.40
°
β angle
69.67
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(MnN3)2
Sc
1.00 · 11.1%
Mn
2.00 · 22.2%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2167
eV/atom
Formation energy
-0.4588
eV/atom
Corrected total energy
-76.5144
eV
Raw total energy
-76.5144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.0185
Total magnetisation
5.0920
μB

Additional Information

Prototype ID

AB2C6_1684_spg5

Decomposition

MnN N2 ScN

Computed at

2025-04-08 13:53:56

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: agm097699376).

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 agm097699376
data_agm097699376
_cell_length_a     3.59185
_cell_length_b     4.69941
_cell_length_c     7.98834
_cell_angle_alpha  88.40065
_cell_angle_beta   69.67171
_cell_angle_gamma  90.12742
_cell_volume       126.38231
_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 0.52470 0.46406 0.28019 1.00000
  Mn1 Mn 0.10165 0.00652 0.17395 1.00000
  Mn2 Mn 0.27115 0.94236 0.54338 1.00000
  N1 N 0.34506 0.93094 0.90669 1.00000
  N2 N 0.13114 0.56842 0.57184 1.00000
  N3 N 0.11956 0.39826 0.16132 1.00000
  N4 N 0.13770 0.31425 0.57030 1.00000
  N5 N 0.53150 0.94204 0.27834 1.00000
  N6 N 0.33753 0.93315 0.76398 1.00000
Get direct link