Navigation

HEAS Data Platform · Materials Science Database

HfNbSi

Alexandria ALEX

Alex-ID: agm005230060 · Space group: Amm2 (#38)

Basic Information

Formula
HfNbSi
Alex-ID
agm005230060
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
215.82
ų
Cell a
5.4488
Å
Cell b
5.4488
Å
Cell c
8.3163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNbSi
Hf
4.00 · 33.3%
Nb
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3271
eV/atom
Formation energy
-0.3680
eV/atom
Corrected total energy
-106.2010
eV
Raw total energy
-106.2010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
12.1137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

HfNbSi

Computed at

2023-05-06 05:48:11.103950

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: agm005230060).

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 agm005230060
data_agm005230060
_cell_length_a     5.44884
_cell_length_b     5.44884
_cell_length_c     8.31633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.06474
_cell_volume       215.81713
_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 0.33087 0.66913 0.19583 1.00000
  Hf2 Hf 0.66307 0.33693 0.31019 1.00000
  Hf3 Hf 0.66307 0.33693 0.68981 1.00000
  Hf4 Hf 0.33087 0.66913 0.80417 1.00000
  Nb1 Nb 0.99944 0.00056 0.27446 1.00000
  Nb2 Nb 0.99944 0.00056 0.72554 1.00000
  Nb3 Nb 0.83131 0.66425 0.00000 1.00000
  Nb4 Nb 0.33575 0.16869 0.00000 1.00000
  Si1 Si 0.83184 0.16816 0.00000 1.00000
  Si2 Si 0.19424 0.36906 0.50000 1.00000
  Si3 Si 0.63094 0.80576 0.50000 1.00000
  Si4 Si 0.18900 0.81100 0.50000 1.00000
Get direct link