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HoNi2BH

Alexandria ALEX

Alex-ID: agm007298058 · Space group: Cmcm (#63)

Basic Information

Formula
HoNi2BH
Alex-ID
agm007298058
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
107.66
ų
Cell a
5.1585
Å
Cell b
5.1585
Å
Cell c
6.6099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNi2BH
Ho
2.00 · 20.0%
Ni
4.00 · 40.0%
B
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.5375
eV/atom
Corrected total energy
-57.5015
eV
Raw total energy
-57.5015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0948
eV
DOS at Fermi level
3.1529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1673_spg63

Decomposition

Ho2(Ni2B)5 HoNiB4 HoNi4B HoH2

Computed at

2024-04-22 09:51:01.135650

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: agm007298058).

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 agm007298058
data_agm007298058
_cell_length_a     5.15850
_cell_length_b     5.15850
_cell_length_c     6.60989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.26085
_cell_volume       107.65649
_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 0.05600 0.94400 0.25000 1.00000
  Ho2 Ho 0.94400 0.05600 0.75000 1.00000
  Ni1 Ni 0.32957 0.67043 0.43343 1.00000
  Ni2 Ni 0.67043 0.32957 0.56657 1.00000
  Ni3 Ni 0.32957 0.67043 0.06657 1.00000
  Ni4 Ni 0.67043 0.32957 0.93343 1.00000
  B1 B 0.77309 0.22691 0.25000 1.00000
  B2 B 0.22691 0.77309 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
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