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Hf2Zr5

Alexandria ALEX

Alex-ID: agm010122993 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Zr5
Alex-ID
agm010122993
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.82
ų
Cell a
5.5348
Å
Cell b
5.5348
Å
Cell c
7.1521
Å
α angle
82.58
°
β angle
82.58
°
γ angle
47.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zr5
Hf
2.00 · 28.6%
Zr
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
0.0457
eV/atom
Corrected total energy
-62.3274
eV
Raw total energy
-62.3274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
9.8275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_263_spg2

Decomposition

HfZr2 Zr

Computed at

2024-03-19 19:15:52

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: agm010122993).

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 agm010122993
data_agm010122993
_cell_length_a     5.53479
_cell_length_b     5.53479
_cell_length_c     7.15206
_cell_angle_alpha  82.57805
_cell_angle_beta   82.57805
_cell_angle_gamma  47.85456
_cell_volume       160.81646
_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 0.71513 0.71513 0.85970 1.00000
  Hf2 Hf 0.28487 0.28487 0.14030 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.85576 0.85576 0.42810 1.00000
  Zr3 Zr 0.14424 0.14424 0.57190 1.00000
  Zr4 Zr 0.42753 0.42753 0.71828 1.00000
  Zr5 Zr 0.57247 0.57247 0.28172 1.00000
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