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HfZr2Nb3

Alexandria ALEX

Alex-ID: agm034763228 · Space group: Cmmm (#65)

Basic Information

Formula
HfZr2Nb3
Alex-ID
agm034763228
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
122.72
ų
Cell a
7.7558
Å
Cell b
7.7558
Å
Cell c
3.4164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr2Nb3
Hf
1.00 · 16.7%
Zr
2.00 · 33.3%
Nb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
0.0391
eV/atom
Corrected total energy
-57.0245
eV
Raw total energy
-57.0245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

HfZr2 Zr HfNb17

Computed at

2024-10-15 14:43:46.900132

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: agm034763228).

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 agm034763228
data_agm034763228
_cell_length_a     7.75585
_cell_length_b     7.75585
_cell_length_c     3.41642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.33540
_cell_volume       122.71528
_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 0.00000 1.00000
  Zr1 Zr 0.67543 0.32457 0.50000 1.00000
  Zr2 Zr 0.32457 0.67543 0.50000 1.00000
  Nb1 Nb 0.85089 0.14911 0.00000 1.00000
  Nb2 Nb 0.14911 0.85089 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
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