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Hf3B4

Alexandria ALEX

Alex-ID: agm002137366 · Space group: Immm (#71)

Basic Information

Formula
Hf3B4
Alex-ID
agm002137366
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
81.89
ų
Cell a
3.1832
Å
Cell b
3.5076
Å
Cell c
7.7079
Å
α angle
103.17
°
β angle
101.93
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3B4
B
4.00 · 57.1%
Hf
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.8574
eV/atom
Corrected total energy
-62.5718
eV
Raw total energy
-62.5718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
1.9602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_53_spg71

Decomposition

HfB2 Hf

Computed at

2018-05-27 03:15:15

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: agm002137366).

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 agm002137366
data_agm002137366
_cell_length_a     3.18325
_cell_length_b     3.50761
_cell_length_c     7.70787
_cell_angle_alpha  103.17078
_cell_angle_beta   101.92610
_cell_angle_gamma  89.98928
_cell_volume       81.89081
_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
  B1 B 0.93733 0.43727 0.87459 1.00000
  B2 B 0.06267 0.56273 0.12541 1.00000
  B3 B 0.37272 0.37230 0.74512 1.00000
  B4 B 0.62728 0.62770 0.25488 1.00000
  Hf1 Hf 0.18293 0.18366 0.36658 1.00000
  Hf2 Hf 0.81707 0.81634 0.63342 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
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