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HfMg2Cu

Alexandria ALEX

Alex-ID: agm002851671 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
HfMg2Cu
Alex-ID
agm002851671
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
161.17
ų
Cell a
7.6506
Å
Cell b
7.6506
Å
Cell c
6.0702
Å
α angle
50.94
°
β angle
50.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg2Cu
Mg
4.00 · 50.0%
Hf
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4651
eV/atom
Formation energy
0.3720
eV/atom
Corrected total energy
-31.6293
eV
Raw total energy
-31.6293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mg2Cu Mg Hf2Cu

Computed at

2017-01-04 18:24:44

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: agm002851671).

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 agm002851671
data_agm002851671
_cell_length_a     7.65062
_cell_length_b     7.65062
_cell_length_c     6.07022
_cell_angle_alpha  50.93684
_cell_angle_beta   50.93684
_cell_angle_gamma  90.00000
_cell_volume       161.16589
_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
  Mg1 Mg 0.57185 0.12500 0.25000 1.00000
  Mg2 Mg 0.17815 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.42815 0.75000 1.00000
  Mg4 Mg 0.87500 0.82185 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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