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ScHN

Alexandria ALEX

Alex-ID: agm005689280 · Space group: P-1 (#2)

Basic Information

Formula
ScHN
Alex-ID
agm005689280
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
61.43
ų
Cell a
3.4282
Å
Cell b
3.5513
Å
Cell c
8.5629
Å
α angle
93.45
°
β angle
46.77
°
γ angle
117.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScHN
Sc
2.00 · 33.3%
H
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4445
eV/atom
Formation energy
-0.9930
eV/atom
Corrected total energy
-41.0056
eV
Raw total energy
-41.0056
eV

Electronic Structure

Indirect band gap
0.3786
eV
Direct band gap
0.9674
eV
DOS at Fermi level
0.0166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_236_spg12

Decomposition

ScH3 H9N ScN

Computed at

2023-06-17 16:01:43.967663

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: agm005689280).

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 agm005689280
data_agm005689280
_cell_length_a     3.42815
_cell_length_b     3.55125
_cell_length_c     8.56289
_cell_angle_alpha  93.44758
_cell_angle_beta   46.77462
_cell_angle_gamma  117.87514
_cell_volume       61.43028
_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 0.05777 0.03536 0.82791 1.00000
  Sc2 Sc 0.60816 0.89320 0.35350 1.00000
  H1 H 0.29165 0.70581 0.19372 1.00000
  H2 H 0.37422 0.22271 0.98771 1.00000
  N1 N 0.67989 0.78207 0.68809 1.00000
  N2 N 0.98604 0.14649 0.49332 1.00000
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