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Sr5HfNi4

Alexandria ALEX

Alex-ID: agm012965877 · Space group: C2/m (#12)

Basic Information

Formula
Sr5HfNi4
Alex-ID
agm012965877
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.59
ų
Cell a
10.1411
Å
Cell b
10.1411
Å
Cell c
7.8285
Å
α angle
69.23
°
β angle
69.23
°
γ angle
23.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5HfNi4
Sr
5.00 · 50.0%
Hf
1.00 · 10.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1871
eV/atom
Formation energy
-0.0498
eV/atom
Corrected total energy
-42.0345
eV
Raw total energy
-42.0345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
6.8814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_154_spg12

Decomposition

Sr6Ni HfNi3 SrNi

Computed at

2024-05-30 12:21:21.651926

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: agm012965877).

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 agm012965877
data_agm012965877
_cell_length_a     10.14113
_cell_length_b     10.14113
_cell_length_c     7.82848
_cell_angle_alpha  69.22868
_cell_angle_beta   69.22868
_cell_angle_gamma  23.69812
_cell_volume       301.59267
_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 0.14284 0.14284 0.74047 1.00000
  Sr2 Sr 0.18829 0.18829 0.20689 1.00000
  Sr3 Sr 0.81171 0.81171 0.79311 1.00000
  Sr4 Sr 0.50000 0.50000 0.50000 1.00000
  Sr5 Sr 0.85716 0.85716 0.25953 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.61654 0.61654 0.05180 1.00000
  Ni2 Ni 0.96242 0.96242 0.85432 1.00000
  Ni3 Ni 0.38346 0.38346 0.94820 1.00000
  Ni4 Ni 0.03758 0.03758 0.14568 1.00000
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