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HoSc3N4

Alexandria ALEX

Alex-ID: agm006088086 · Space group: P2/c (#13)

Basic Information

Formula
HoSc3N4
Alex-ID
agm006088086
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
196.72
ų
Cell a
5.6508
Å
Cell b
5.6489
Å
Cell c
6.5360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSc3N4
Sc
6.00 · 37.5%
Ho
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-2.0229
eV/atom
Corrected total energy
-143.1323
eV
Raw total energy
-143.1323
eV

Electronic Structure

Indirect band gap
0.0350
eV
Direct band gap
0.0350
eV
DOS at Fermi level
0.7928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

ScN HoN

Computed at

2023-10-02 02:31:02.075762

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: agm006088086).

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 agm006088086
data_agm006088086
_cell_length_a     5.65080
_cell_length_b     5.64893
_cell_length_c     6.53599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.45395
_cell_volume       196.72425
_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 0.75000 0.00000 0.37774 1.00000
  Sc2 Sc 0.25000 0.00000 0.62226 1.00000
  Sc3 Sc 0.75000 0.50000 0.62264 1.00000
  Sc4 Sc 0.75000 0.50000 0.12991 1.00000
  Sc5 Sc 0.25000 0.50000 0.37736 1.00000
  Sc6 Sc 0.25000 0.50000 0.87009 1.00000
  Ho1 Ho 0.75000 0.00000 0.87249 1.00000
  Ho2 Ho 0.25000 0.00000 0.12751 1.00000
  N1 N 0.00650 0.25310 0.61929 1.00000
  N2 N 0.49787 0.26038 0.86806 1.00000
  N3 N 0.50650 0.25310 0.38071 1.00000
  N4 N 0.99787 0.26038 0.13194 1.00000
  N5 N 0.00213 0.73962 0.86806 1.00000
  N6 N 0.49350 0.74690 0.61929 1.00000
  N7 N 0.50213 0.73962 0.13194 1.00000
  N8 N 0.99350 0.74690 0.38071 1.00000
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