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Ho5InN6

Alexandria ALEX

Alex-ID: agm006137458 · Space group: C2/m (#12)

Basic Information

Formula
Ho5InN6
Alex-ID
agm006137458
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.87
ų
Cell a
5.9509
Å
Cell b
5.9538
Å
Cell c
5.9471
Å
α angle
59.96
°
β angle
80.35
°
γ angle
70.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5InN6
N
6.00 · 50.0%
Ho
5.00 · 41.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-1.5840
eV/atom
Corrected total energy
-92.3857
eV
Raw total energy
-92.3857
eV

Electronic Structure

Indirect band gap
0.8292
eV
Direct band gap
1.3336
eV
DOS at Fermi level
-0.0149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

InN HoN

Computed at

2023-09-02 17:45:19.170184

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: agm006137458).

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 agm006137458
data_agm006137458
_cell_length_a     5.95089
_cell_length_b     5.95377
_cell_length_c     5.94708
_cell_angle_alpha  59.96279
_cell_angle_beta   80.34589
_cell_angle_gamma  70.42605
_cell_volume       171.86723
_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
  N1 N 0.74794 0.08382 0.34024 1.00000
  N2 N 0.25206 0.57594 0.34024 1.00000
  N3 N 0.25662 0.25527 0.00000 1.00000
  N4 N 0.74338 0.74473 1.00000 1.00000
  N5 N 0.74794 0.42406 0.65976 1.00000
  N6 N 0.25206 0.91618 0.65976 1.00000
  Ho1 Ho 0.50000 0.16576 0.66849 1.00000
  Ho2 Ho 0.00000 0.33278 0.33443 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 1.00000 0.66722 0.66557 1.00000
  Ho5 Ho 0.50000 0.83424 0.33151 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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