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Ho8Ni4I

Alexandria ALEX

Alex-ID: agm097793985 · Space group: Pm (#6)

Basic Information

Formula
Ho8Ni4I
Alex-ID
agm097793985
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
315.36
ų
Cell a
3.6091
Å
Cell b
10.3511
Å
Cell c
9.5336
Å
α angle
62.31
°
β angle
90.04
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Ni4I
Ho
8.00 · 61.5%
Ni
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1817
eV/atom
Formation energy
-0.2669
eV/atom
Corrected total energy
-64.7829
eV
Raw total energy
-64.7829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0398
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C8_786_spg8

Decomposition

Ho3Ni Ho6NiI10 HoNi

Computed at

2025-06-17 08:12:04

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: agm097793985).

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 agm097793985
data_agm097793985
_cell_length_a     3.60912
_cell_length_b     10.35111
_cell_length_c     9.53358
_cell_angle_alpha  62.30629
_cell_angle_beta   90.04256
_cell_angle_gamma  90.04496
_cell_volume       315.35976
_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 0.34543 0.34943 0.93543 1.00000
  Ho2 Ho 0.34680 0.63767 0.37438 1.00000
  Ho3 Ho 0.34553 0.70963 0.65935 1.00000
  Ho4 Ho 0.84617 0.97913 0.69470 1.00000
  Ho5 Ho 0.84546 0.99436 0.31567 1.00000
  Ho6 Ho 0.84607 0.36106 0.26577 1.00000
  Ho7 Ho 0.34635 0.29693 0.60693 1.00000
  Ho8 Ho 0.34657 0.68411 0.02040 1.00000
  Ni1 Ni 0.84700 0.81119 0.14578 1.00000
  Ni2 Ni 0.84595 0.55273 0.91104 1.00000
  Ni3 Ni 0.84602 0.48351 0.65903 1.00000
  Ni4 Ni 0.34595 0.11325 0.44649 1.00000
  I1 I 0.34674 0.02702 0.96504 1.00000
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