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Hf(Nb3B2)2

Alexandria ALEX

Alex-ID: agm003661773 · Space group: I-42m (#121)

Basic Information

Formula
Hf(Nb3B2)2
Alex-ID
agm003661773
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
165.07
ų
Cell a
6.1089
Å
Cell b
6.1089
Å
Cell c
6.1089
Å
α angle
92.94
°
β angle
118.32
°
γ angle
118.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Nb3B2)2
Hf
1.00 · 9.1%
Nb
6.00 · 54.5%
B
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4508
eV/atom
Formation energy
-0.1389
eV/atom
Corrected total energy
-98.6101
eV
Raw total energy
-98.6101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
7.8946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Nb3B2 Hf

Computed at

2022-04-08 10:23:45.707514

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: agm003661773).

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 agm003661773
data_agm003661773
_cell_length_a     6.10893
_cell_length_b     6.10893
_cell_length_c     6.10893
_cell_angle_alpha  92.94219
_cell_angle_beta   118.31611
_cell_angle_gamma  118.31611
_cell_volume       165.07345
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.83998 0.53042 1.00000
  Nb2 Nb 0.00000 0.53042 0.83998 1.00000
  Nb3 Nb 0.69043 0.16002 0.16002 1.00000
  Nb4 Nb 0.50000 0.00000 0.50000 1.00000
  Nb5 Nb 0.30957 0.46958 0.46958 1.00000
  Nb6 Nb 0.50000 0.50000 0.00000 1.00000
  B1 B 1.00000 0.20314 0.64001 1.00000
  B2 B 0.56313 0.35999 0.35999 1.00000
  B3 B 1.00000 0.64001 0.20314 1.00000
  B4 B 0.43687 0.79686 0.79686 1.00000
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