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HfBH

Alexandria ALEX

Alex-ID: agm005689866 · Space group: Cmcm (#63)

Basic Information

Formula
HfBH
Alex-ID
agm005689866
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
57.02
ų
Cell a
3.1302
Å
Cell b
3.3162
Å
Cell c
5.7380
Å
α angle
106.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBH
Hf
2.00 · 33.3%
B
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.7750
eV/atom
Corrected total energy
-44.3913
eV
Raw total energy
-44.3913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1645
eV
DOS at Fermi level
1.1407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_292_spg63

Decomposition

HfBH

Computed at

2023-06-19 09:22:14.825253

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: agm005689866).

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 agm005689866
data_agm005689866
_cell_length_a     3.13024
_cell_length_b     3.31620
_cell_length_c     5.73798
_cell_angle_alpha  106.78778
_cell_angle_beta   89.99716
_cell_angle_gamma  89.99999
_cell_volume       57.02454
_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 0.24998 0.62985 0.25893 1.00000
  Hf2 Hf 0.75002 0.37015 0.74107 1.00000
  B1 B 0.24999 0.96538 0.93018 1.00000
  B2 B 0.75001 0.03462 0.06982 1.00000
  H1 H 0.25006 0.24743 0.49518 1.00000
  H2 H 0.74994 0.75257 0.50482 1.00000
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