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HfMg

Alexandria ALEX

Alex-ID: agm004464313 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
HfMg
Alex-ID
agm004464313
Elements
2
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
361.97
ų
Cell a
10.5532
Å
Cell b
10.5532
Å
Cell c
3.2502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg
Hf
8.00 · 50.0%
Mg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2997
eV/atom
Formation energy
0.2909
eV/atom
Corrected total energy
-87.7291
eV
Raw total energy
-87.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5348
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2191_spg139

Decomposition

HfMg

Computed at

2022-05-30 08:33:38.456220

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: agm004464313).

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 agm004464313
data_agm004464313
_cell_length_a     10.55316
_cell_length_b     10.55316
_cell_length_c     3.25021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.97317
_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 0.83805 0.83805 0.00000 1.00000
  Hf2 Hf 0.83805 0.16195 0.00000 1.00000
  Hf3 Hf 0.16195 0.83805 0.00000 1.00000
  Hf4 Hf 0.16195 0.16195 0.00000 1.00000
  Hf5 Hf 0.33805 0.33805 0.50000 1.00000
  Hf6 Hf 0.33805 0.66195 0.50000 1.00000
  Hf7 Hf 0.66195 0.33805 0.50000 1.00000
  Hf8 Hf 0.66195 0.66195 0.50000 1.00000
  Mg1 Mg 0.16043 0.50000 0.00000 1.00000
  Mg2 Mg 0.83957 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.83957 0.00000 1.00000
  Mg4 Mg 0.50000 0.16043 0.00000 1.00000
  Mg5 Mg 0.66043 0.00000 0.50000 1.00000
  Mg6 Mg 0.33957 0.00000 0.50000 1.00000
  Mg7 Mg 0.00000 0.33957 0.50000 1.00000
  Mg8 Mg 0.00000 0.66043 0.50000 1.00000
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