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HfNbZn

Alexandria ALEX

Alex-ID: agm005683943 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
HfNbZn
Alex-ID
agm005683943
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
111.76
ų
Cell a
3.4132
Å
Cell b
3.6861
Å
Cell c
9.0458
Å
α angle
90.00
°
β angle
79.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNbZn
Hf
2.00 · 33.3%
Nb
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.0499
eV/atom
Corrected total energy
-42.9024
eV
Raw total energy
-42.9024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
6.7671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Hf2Nb2Zn HfNb17 HfZn2

Computed at

2023-06-19 13:02:01.361697

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: agm005683943).

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 agm005683943
data_agm005683943
_cell_length_a     3.41322
_cell_length_b     3.68606
_cell_length_c     9.04582
_cell_angle_alpha  89.99754
_cell_angle_beta   79.11623
_cell_angle_gamma  90.00211
_cell_volume       111.76113
_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 0.00760 0.29108 0.48554 1.00000
  Hf2 Hf 0.23725 0.79113 0.02678 1.00000
  Nb1 Nb 0.83069 0.29104 0.83907 1.00000
  Nb2 Nb 0.41390 0.79101 0.67327 1.00000
  Zn1 Zn 0.66631 0.29123 0.16889 1.00000
  Zn2 Zn 0.57883 0.79120 0.34335 1.00000
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