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Sc4H3N

Alexandria ALEX

Alex-ID: agm006407654 · Space group: P2/c (#13)

Basic Information

Formula
Sc4H3N
Alex-ID
agm006407654
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
189.17
ų
Cell a
6.3441
Å
Cell b
5.6577
Å
Cell c
5.7121
Å
α angle
67.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4H3N
Sc
8.00 · 50.0%
H
6.00 · 37.5%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1354
eV/atom
Formation energy
-0.8313
eV/atom
Corrected total energy
-99.2970
eV
Raw total energy
-99.2970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0602
eV
DOS at Fermi level
8.2619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1532_spg7

Decomposition

Sc6N5 ScH2 Sc

Computed at

2024-02-27 12:20:39.856509

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: agm006407654).

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 agm006407654
data_agm006407654
_cell_length_a     6.34414
_cell_length_b     5.65768
_cell_length_c     5.71211
_cell_angle_alpha  67.31980
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.17117
_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 0.62755 0.74515 0.99565 1.00000
  Sc2 Sc 0.87843 0.76968 0.50743 1.00000
  Sc3 Sc 0.37245 0.74515 0.49565 1.00000
  Sc4 Sc 0.12157 0.76968 0.00743 1.00000
  Sc5 Sc 0.87843 0.23032 0.99257 1.00000
  Sc6 Sc 0.62755 0.25485 0.50435 1.00000
  Sc7 Sc 0.12157 0.23032 0.49257 1.00000
  Sc8 Sc 0.37245 0.25485 0.00435 1.00000
  H1 H 0.37198 0.00000 0.75000 1.00000
  H2 H 0.62802 0.00000 0.25000 1.00000
  H3 H 0.63142 0.50000 0.75000 1.00000
  H4 H 0.11806 0.50000 0.75000 1.00000
  H5 H 0.36858 0.50000 0.25000 1.00000
  H6 H 0.88194 0.50000 0.25000 1.00000
  N1 N 0.87555 0.00000 0.75000 1.00000
  N2 N 0.12445 0.00000 0.25000 1.00000
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