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SrHf(GaNi)2

Alexandria ALEX

Alex-ID: agm050952103 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
SrHf(GaNi)2
Alex-ID
agm050952103
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
116.47
ų
Cell a
4.2788
Å
Cell b
4.2788
Å
Cell c
7.3456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHf(GaNi)2
Sr
1.00 · 16.7%
Hf
1.00 · 16.7%
Ga
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.4927
eV/atom
Corrected total energy
-32.2255
eV
Raw total energy
-32.2255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0787
eV
DOS at Fermi level
6.2839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_146_spg164

Decomposition

Sr8Ga7 HfGaNi HfNi3 SrGa2

Computed at

2025-04-15 02:05:22

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: agm050952103).

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 agm050952103
data_agm050952103
_cell_length_a     4.27877
_cell_length_b     4.27877
_cell_length_c     7.34559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       116.46501
_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 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.66667 0.33333 0.30487 1.00000
  Ga2 Ga 0.33333 0.66667 0.69513 1.00000
  Ni1 Ni 0.66667 0.33333 0.66992 1.00000
  Ni2 Ni 0.33333 0.66667 0.33008 1.00000
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