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Sc4H2N3

Alexandria ALEX

Alex-ID: agm005688981 · Space group: C2/m (#12)

Basic Information

Formula
Sc4H2N3
Alex-ID
agm005688981
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.79
ų
Cell a
3.1644
Å
Cell b
5.5620
Å
Cell c
6.6523
Å
α angle
82.56
°
β angle
76.24
°
γ angle
73.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4H2N3
Sc
4.00 · 44.4%
H
2.00 · 22.2%
N
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-1.5188
eV/atom
Corrected total energy
-69.3321
eV
Raw total energy
-69.3321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_30_spg12

Decomposition

Sc2H2N ScN

Computed at

2023-06-27 03:25:07.578823

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: agm005688981).

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 agm005688981
data_agm005688981
_cell_length_a     3.16442
_cell_length_b     5.56203
_cell_length_c     6.65234
_cell_angle_alpha  82.56063
_cell_angle_beta   76.24073
_cell_angle_gamma  73.47303
_cell_volume       108.78636
_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 0.75920 0.18273 0.29887 1.00000
  Sc2 Sc 0.24080 0.81727 0.70113 1.00000
  Sc3 Sc 0.41020 0.28568 0.89391 1.00000
  Sc4 Sc 0.58980 0.71432 0.10609 1.00000
  H1 H 0.64776 0.08336 0.62112 1.00000
  H2 H 0.35224 0.91664 0.37888 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.18247 0.42923 0.20583 1.00000
  N3 N 0.81753 0.57077 0.79417 1.00000
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