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Hf2Zr3Fe

Alexandria ALEX

Alex-ID: agm005672178 · Space group: Immm (#71)

Basic Information

Formula
Hf2Zr3Fe
Alex-ID
agm005672178
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
131.04
ų
Cell a
3.0386
Å
Cell b
5.0551
Å
Cell c
9.0247
Å
α angle
106.26
°
β angle
99.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zr3Fe
Hf
2.00 · 33.3%
Zr
3.00 · 50.0%
Fe
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3045
eV/atom
Formation energy
0.1870
eV/atom
Corrected total energy
-52.8923
eV
Raw total energy
-52.8923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
7.2550
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_900_spg71

Decomposition

HfZr2 Zr HfFe

Computed at

2023-08-17 18:57:36.670924

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: agm005672178).

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 agm005672178
data_agm005672178
_cell_length_a     3.03862
_cell_length_b     5.05507
_cell_length_c     9.02471
_cell_angle_alpha  106.26433
_cell_angle_beta   99.62679
_cell_angle_gamma  89.99965
_cell_volume       131.04082
_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 0.78111 0.28225 0.56450 1.00000
  Hf2 Hf 0.21889 0.71775 0.43550 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.88234 0.88123 0.76246 1.00000
  Zr3 Zr 0.11766 0.11877 0.23754 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
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