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Hf2MgZr2

Alexandria ALEX

Alex-ID: agm034654215 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2MgZr2
Alex-ID
agm034654215
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.75
ų
Cell a
11.8232
Å
Cell b
11.8232
Å
Cell c
11.8232
Å
α angle
164.79
°
β angle
164.79
°
γ angle
21.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2MgZr2
Hf
2.00 · 40.0%
Mg
1.00 · 20.0%
Zr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
0.0106
eV/atom
Corrected total energy
-38.5448
eV
Raw total energy
-38.5448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
5.7818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

Hf(MgZr)2 Hf HfZr2

Computed at

2025-04-16 03:12:43

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: agm034654215).

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 agm034654215
data_agm034654215
_cell_length_a     11.82316
_cell_length_b     11.82316
_cell_length_c     11.82316
_cell_angle_alpha  164.78908
_cell_angle_beta   164.78908
_cell_angle_gamma  21.57562
_cell_volume       113.75482
_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 0.79793 0.79793 0.00000 1.00000
  Hf2 Hf 0.20207 0.20207 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.60516 0.60516 0.00000 1.00000
  Zr2 Zr 0.39484 0.39484 0.00000 1.00000
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