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Hf2ZrNb8

Alexandria ALEX

Alex-ID: agm014166137 · Space group: C2/m (#12)

Basic Information

Formula
Hf2ZrNb8
Alex-ID
agm014166137
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.87
ų
Cell a
5.5687
Å
Cell b
5.5687
Å
Cell c
8.8068
Å
α angle
85.53
°
β angle
85.53
°
γ angle
51.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrNb8
Hf
2.00 · 18.2%
Zr
1.00 · 9.1%
Nb
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
0.0376
eV/atom
Corrected total energy
-108.5996
eV
Raw total energy
-108.5996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
17.3704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2793_spg12

Decomposition

Hf HfZr2 HfNb17

Computed at

2024-10-23 01:41:44.685885

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: agm014166137).

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 agm014166137
data_agm014166137
_cell_length_a     5.56872
_cell_length_b     5.56872
_cell_length_c     8.80681
_cell_angle_alpha  85.52779
_cell_angle_beta   85.52779
_cell_angle_gamma  51.14197
_cell_volume       211.87141
_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 0.44615 0.44615 0.80921 1.00000
  Hf2 Hf 0.55385 0.55385 0.19079 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.90649 0.90649 0.63032 1.00000
  Nb2 Nb 0.36002 0.36002 0.46267 1.00000
  Nb3 Nb 0.82700 0.82700 0.28013 1.00000
  Nb4 Nb 0.17300 0.17300 0.71987 1.00000
  Nb5 Nb 0.63998 0.63998 0.53733 1.00000
  Nb6 Nb 0.09351 0.09351 0.36968 1.00000
  Nb7 Nb 0.27005 0.27005 0.10127 1.00000
  Nb8 Nb 0.72995 0.72995 0.89873 1.00000
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