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Hf2Mg2Re

Alexandria ALEX

Alex-ID: agm002932458 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2Mg2Re
Alex-ID
agm002932458
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.88
ų
Cell a
3.8633
Å
Cell b
3.8633
Å
Cell c
7.2902
Å
α angle
74.64
°
β angle
74.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Mg2Re
Re
1.00 · 20.0%
Mg
2.00 · 40.0%
Hf
2.00 · 40.0%

Energy & Stability

Energy above hull
1.1622
eV/atom
Formation energy
1.0031
eV/atom
Corrected total energy
-30.5287
eV
Raw total energy
-30.5287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5939
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Hf7Re2 Hf21Re25 Mg

Computed at

2016-12-09 19:03:55

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: agm002932458).

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 agm002932458
data_agm002932458
_cell_length_a     3.86329
_cell_length_b     3.86329
_cell_length_c     7.29017
_cell_angle_alpha  74.63510
_cell_angle_beta   74.63510
_cell_angle_gamma  90.00000
_cell_volume       100.87793
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.41187 0.41187 0.17626 1.00000
  Mg2 Mg 0.58813 0.58813 0.82374 1.00000
  Hf1 Hf 0.75000 0.25000 0.50000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
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