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Sr2Hf(AlCu)2

Alexandria ALEX

Alex-ID: agm024017286 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2Hf(AlCu)2
Alex-ID
agm024017286
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.38
ų
Cell a
11.3772
Å
Cell b
11.3772
Å
Cell c
11.3772
Å
α angle
22.20
°
β angle
22.20
°
γ angle
22.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Hf(AlCu)2
Sr
2.00 · 28.6%
Hf
1.00 · 14.3%
Al
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.2315
eV/atom
Corrected total energy
-30.7637
eV
Raw total energy
-30.7637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_144_spg166

Decomposition

SrAlCu2 HfAlCu Hf2Al3Cu Sr

Computed at

2025-04-30 00:04:59

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: agm024017286).

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 agm024017286
data_agm024017286
_cell_length_a     11.37722
_cell_length_b     11.37722
_cell_length_c     11.37722
_cell_angle_alpha  22.20167
_cell_angle_beta   22.20167
_cell_angle_gamma  22.20167
_cell_volume       184.38137
_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 0.89001 0.89001 0.89001 1.00000
  Sr2 Sr 0.10999 0.10999 0.10999 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.37540 0.37540 0.37540 1.00000
  Al2 Al 0.62460 0.62460 0.62460 1.00000
  Cu1 Cu 0.29338 0.29338 0.29338 1.00000
  Cu2 Cu 0.70662 0.70662 0.70662 1.00000
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