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Ho3NiBr3

Alexandria ALEX

Alex-ID: agm005916645 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho3NiBr3
Alex-ID
agm005916645
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
391.93
ų
Cell a
3.9340
Å
Cell b
8.5905
Å
Cell c
11.6041
Å
α angle
92.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3NiBr3
Ho
6.00 · 42.9%
Ni
2.00 · 14.3%
Br
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.1895
eV/atom
Corrected total energy
-65.7295
eV
Raw total energy
-65.7295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
9.2653
Total magnetisation
0.0680
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Ho3Ni HoNi HoBr3

Computed at

2023-08-06 11:19:49.699688

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: agm005916645).

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 agm005916645
data_agm005916645
_cell_length_a     3.93405
_cell_length_b     8.59054
_cell_length_c     11.60412
_cell_angle_alpha  91.99554
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.93045
_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 0.25000 0.29398 0.61255 1.00000
  Ho2 Ho 0.75000 0.70602 0.38745 1.00000
  Ho3 Ho 0.25000 0.87590 0.62862 1.00000
  Ho4 Ho 0.75000 0.12410 0.37138 1.00000
  Ho5 Ho 0.25000 0.89259 0.16514 1.00000
  Ho6 Ho 0.75000 0.10741 0.83486 1.00000
  Ni1 Ni 0.25000 0.91502 0.39301 1.00000
  Ni2 Ni 0.75000 0.08498 0.60699 1.00000
  Br1 Br 0.25000 0.40848 0.36894 1.00000
  Br2 Br 0.75000 0.59152 0.63106 1.00000
  Br3 Br 0.25000 0.86581 0.89520 1.00000
  Br4 Br 0.75000 0.13419 0.10480 1.00000
  Br5 Br 0.25000 0.35708 0.86525 1.00000
  Br6 Br 0.75000 0.64292 0.13475 1.00000
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