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SrHfMg6

Alexandria ALEX

Alex-ID: agm005498656 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrHfMg6
Alex-ID
agm005498656
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
204.26
ų
Cell a
6.6714
Å
Cell b
6.6714
Å
Cell c
4.5894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHfMg6
Sr
1.00 · 12.5%
Hf
1.00 · 12.5%
Mg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-20.3625
eV
Raw total energy
-20.3625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
5.6840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_182_spg38

Decomposition

Sr6Mg23 Sr2Mg17 Hf

Computed at

2023-03-19 01:33:14.632407

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: agm005498656).

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 agm005498656
data_agm005498656
_cell_length_a     6.67137
_cell_length_b     6.67137
_cell_length_c     4.58943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.97895
_cell_volume       204.26225
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.77144 0.77144 0.50000 1.00000
  Mg4 Mg 0.22856 0.22856 0.50000 1.00000
  Mg5 Mg 0.77144 0.22856 0.50000 1.00000
  Mg6 Mg 0.22856 0.77144 0.50000 1.00000
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