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Hf3(NbZn)2

Alexandria ALEX

Alex-ID: agm009694512 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(NbZn)2
Alex-ID
agm009694512
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.51
ų
Cell a
5.5884
Å
Cell b
5.5884
Å
Cell c
7.0634
Å
α angle
82.53
°
β angle
82.53
°
γ angle
37.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(NbZn)2
Hf
3.00 · 42.9%
Nb
2.00 · 28.6%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.0552
eV/atom
Corrected total energy
-52.9423
eV
Raw total energy
-52.9423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
6.7299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_31_spg12

Decomposition

Hf2Nb2Zn Hf3Zn2 HfZn2

Computed at

2024-04-06 15:00:51

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: agm009694512).

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 agm009694512
data_agm009694512
_cell_length_a     5.58838
_cell_length_b     5.58838
_cell_length_c     7.06338
_cell_angle_alpha  82.52833
_cell_angle_beta   82.52833
_cell_angle_gamma  37.33210
_cell_volume       132.50703
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.63690 0.63690 0.07329 1.00000
  Hf3 Hf 0.36310 0.36310 0.92671 1.00000
  Nb1 Nb 0.22450 0.22450 0.36033 1.00000
  Nb2 Nb 0.77550 0.77550 0.63967 1.00000
  Zn1 Zn 0.07691 0.07691 0.77454 1.00000
  Zn2 Zn 0.92309 0.92309 0.22546 1.00000
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