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Hf2B2H5

Alexandria ALEX

Alex-ID: agm007321897 · Space group: Ima2 (#46)

Basic Information

Formula
Hf2B2H5
Alex-ID
agm007321897
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
137.55
ų
Cell a
7.4737
Å
Cell b
7.4737
Å
Cell c
7.4737
Å
α angle
153.94
°
β angle
131.04
°
γ angle
56.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2B2H5
Hf
4.00 · 22.2%
B
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4809
eV/atom
Formation energy
-0.0949
eV/atom
Corrected total energy
-100.6293
eV
Raw total energy
-100.6293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0737
eV
DOS at Fermi level
4.7112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

Hf(BH4)4 Hf4H15 HfB2

Computed at

2024-05-29 06:32:09.480503

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: agm007321897).

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 agm007321897
data_agm007321897
_cell_length_a     7.47375
_cell_length_b     7.47375
_cell_length_c     7.47375
_cell_angle_alpha  153.94317
_cell_angle_beta   131.03532
_cell_angle_gamma  56.29734
_cell_volume       137.55035
_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
  Hf1 Hf 0.97955 0.50000 0.47955 1.00000
  Hf2 Hf 0.47955 0.00000 0.47955 1.00000
  Hf3 Hf 0.72970 0.26832 0.49802 1.00000
  Hf4 Hf 0.22970 0.73168 0.46138 1.00000
  B1 B 0.19418 0.35934 0.80120 1.00000
  B2 B 0.44186 0.64066 0.83484 1.00000
  B3 B 0.69418 0.89298 0.83484 1.00000
  B4 B 0.94186 0.10702 0.80120 1.00000
  H1 H 0.29874 0.89015 0.03307 1.00000
  H2 H 0.14292 0.10985 0.40859 1.00000
  H3 H 0.79874 0.76567 0.40859 1.00000
  H4 H 0.64292 0.23433 0.03307 1.00000
  H5 H 0.03542 0.60212 0.88830 1.00000
  H6 H 0.28618 0.39788 0.43331 1.00000
  H7 H 0.53542 0.64713 0.43331 1.00000
  H8 H 0.78618 0.35287 0.88830 1.00000
  H9 H 0.55545 0.79471 0.85016 1.00000
  H10 H 0.05545 0.20529 0.76073 1.00000
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