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Ho8Se6N

Alexandria ALEX

Alex-ID: agm072142903 · Space group: P-1 (#2)

Basic Information

Formula
Ho8Se6N
Alex-ID
agm072142903
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
348.64
ų
Cell a
6.8860
Å
Cell b
6.9345
Å
Cell c
7.7432
Å
α angle
90.15
°
β angle
106.35
°
γ angle
100.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Se6N
Ho
8.00 · 53.3%
Se
6.00 · 40.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-1.6003
eV/atom
Corrected total energy
-89.5285
eV
Raw total energy
-89.5285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_377_spg2

Decomposition

HoSe Ho6N5 Ho

Computed at

2024-10-06 23:42:55.706669

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: agm072142903).

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 agm072142903
data_agm072142903
_cell_length_a     6.88596
_cell_length_b     6.93451
_cell_length_c     7.74322
_cell_angle_alpha  90.14691
_cell_angle_beta   106.35385
_cell_angle_gamma  100.19596
_cell_volume       348.64457
_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
  Ho1 Ho 0.78787 0.10282 0.71500 1.00000
  Ho2 Ho 0.21213 0.89718 0.28500 1.00000
  Ho3 Ho 0.24813 0.35649 0.56089 1.00000
  Ho4 Ho 0.77968 0.67912 0.94337 1.00000
  Ho5 Ho 0.78590 0.10463 0.18152 1.00000
  Ho6 Ho 0.75187 0.64351 0.43911 1.00000
  Ho7 Ho 0.22032 0.32088 0.05663 1.00000
  Ho8 Ho 0.21410 0.89537 0.81848 1.00000
  Se1 Se 0.99878 0.49789 0.75123 1.00000
  Se2 Se 0.52498 0.24522 0.38119 1.00000
  Se3 Se 0.52234 0.25710 0.88242 1.00000
  Se4 Se 0.00122 0.50211 0.24877 1.00000
  Se5 Se 0.47502 0.75478 0.61881 1.00000
  Se6 Se 0.47766 0.74290 0.11758 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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