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Hf3NbFe8

Alexandria ALEX

Alex-ID: agm059477803 · Space group: P3m1 (#156)

Basic Information

Formula
Hf3NbFe8
Alex-ID
agm059477803
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
167.41
ų
Cell a
4.9145
Å
Cell b
4.9145
Å
Cell c
8.0039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3NbFe8
Hf
3.00 · 25.0%
Nb
1.00 · 8.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.2799
eV/atom
Corrected total energy
-110.9898
eV
Raw total energy
-110.9898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
10.1116
Total magnetisation
12.0511
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

HfFe2 NbFe2

Computed at

2025-02-07 01:39:04

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: agm059477803).

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 agm059477803
data_agm059477803
_cell_length_a     4.91448
_cell_length_b     4.91448
_cell_length_c     8.00391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       167.41246
_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 0.33333 0.66667 0.44096 1.00000
  Hf2 Hf 0.33333 0.66667 0.06294 1.00000
  Hf3 Hf 0.66667 0.33333 0.93504 1.00000
  Nb1 Nb 0.66667 0.33333 0.56192 1.00000
  Fe1 Fe 0.00000 0.00000 0.50081 1.00000
  Fe2 Fe 0.00000 0.00000 0.99870 1.00000
  Fe3 Fe 0.16829 0.33657 0.74817 1.00000
  Fe4 Fe 0.16829 0.83171 0.74817 1.00000
  Fe5 Fe 0.66343 0.83171 0.74817 1.00000
  Fe6 Fe 0.83169 0.66338 0.25175 1.00000
  Fe7 Fe 0.83169 0.16831 0.25175 1.00000
  Fe8 Fe 0.33662 0.16831 0.25175 1.00000
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