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HfZrNb3

Alexandria ALEX

Alex-ID: agm016490541 · Space group: P-1 (#2)

Basic Information

Formula
HfZrNb3
Alex-ID
agm016490541
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
199.32
ų
Cell a
5.6379
Å
Cell b
5.6807
Å
Cell c
7.3771
Å
α angle
70.69
°
β angle
78.60
°
γ angle
63.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZrNb3
Hf
2.00 · 20.0%
Zr
2.00 · 20.0%
Nb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-96.9719
eV
Raw total energy
-96.9719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
15.3006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_85_spg148

Decomposition

Hf HfZr2 HfNb17

Computed at

2024-10-23 01:38:37.770848

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: agm016490541).

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 agm016490541
data_agm016490541
_cell_length_a     5.63790
_cell_length_b     5.68073
_cell_length_c     7.37710
_cell_angle_alpha  70.68813
_cell_angle_beta   78.59591
_cell_angle_gamma  63.57307
_cell_volume       199.31703
_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 0.76936 0.77317 0.49284 1.00000
  Hf2 Hf 0.23064 0.22683 0.50716 1.00000
  Zr1 Zr 0.33389 0.76073 0.30224 1.00000
  Zr2 Zr 0.66611 0.23927 0.69776 1.00000
  Nb1 Nb 0.94138 0.75354 0.08836 1.00000
  Nb2 Nb 0.54796 0.74403 0.89969 1.00000
  Nb3 Nb 0.16515 0.71955 0.73044 1.00000
  Nb4 Nb 0.05862 0.24646 0.91164 1.00000
  Nb5 Nb 0.45204 0.25597 0.10031 1.00000
  Nb6 Nb 0.83485 0.28045 0.26956 1.00000
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