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HfNbSi

Alexandria ALEX

Alex-ID: agm002242011 · Space group: I4/mmm (#139)

Basic Information

Formula
HfNbSi
Alex-ID
agm002242011
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.38
ų
Cell a
3.8250
Å
Cell b
3.8250
Å
Cell c
7.8246
Å
α angle
104.19
°
β angle
104.19
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNbSi
Nb
2.00 · 33.3%
Hf
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6951
eV/atom
Corrected total energy
-55.0632
eV
Raw total energy
-55.0632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1031
eV
DOS at Fermi level
2.8586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

HfNbSi

Computed at

2018-06-29 10:56:34

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: agm002242011).

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 agm002242011
data_agm002242011
_cell_length_a     3.82501
_cell_length_b     3.82501
_cell_length_c     7.82456
_cell_angle_alpha  104.19141
_cell_angle_beta   104.19139
_cell_angle_gamma  90.01125
_cell_volume       107.37653
_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
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Hf1 Hf 0.67874 0.67874 0.35673 1.00000
  Hf2 Hf 0.32126 0.32126 0.64327 1.00000
  Si1 Si 0.13573 0.13573 0.27005 1.00000
  Si2 Si 0.86427 0.86427 0.72995 1.00000
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