Navigation

HEAS Data Platform · Materials Science Database

Ho5NiSe4

Alexandria ALEX

Alex-ID: agm056567110 · Space group: C2/m (#12)

Basic Information

Formula
Ho5NiSe4
Alex-ID
agm056567110
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.86
ų
Cell a
7.1324
Å
Cell b
7.1324
Å
Cell c
10.1070
Å
α angle
60.97
°
β angle
119.03
°
γ angle
147.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5NiSe4
Ho
5.00 · 50.0%
Ni
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-1.4886
eV/atom
Corrected total energy
-57.5245
eV
Raw total energy
-57.5245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Ho6NiSe5 HoNi

Computed at

2025-01-02 18:37:57

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: agm056567110).

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 agm056567110
data_agm056567110
_cell_length_a     7.13244
_cell_length_b     7.13244
_cell_length_c     10.10700
_cell_angle_alpha  60.96824
_cell_angle_beta   119.03176
_cell_angle_gamma  147.89439
_cell_volume       235.86402
_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 0.80980 0.19020 0.71853 1.00000
  Ho2 Ho 0.19020 0.80980 0.28147 1.00000
  Ho3 Ho 0.58721 0.41279 0.91056 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Ho5 Ho 0.41279 0.58721 0.08944 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39322 0.60678 0.58781 1.00000
  Se2 Se 0.80653 0.19347 0.19894 1.00000
  Se3 Se 0.19347 0.80653 0.80106 1.00000
  Se4 Se 0.60678 0.39322 0.41219 1.00000
Get direct link