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Hf2CuSi4Ni3

Alexandria ALEX

Alex-ID: agm041292887 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Hf2CuSi4Ni3
Alex-ID
agm041292887
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
137.51
ų
Cell a
3.7285
Å
Cell b
3.7285
Å
Cell c
9.8915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2CuSi4Ni3
Hf
2.00 · 20.0%
Cu
1.00 · 10.0%
Si
4.00 · 40.0%
Ni
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.6596
eV/atom
Corrected total energy
-69.7062
eV
Raw total energy
-69.7062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Hf2Si4Ni3 Cu

Computed at

2025-02-06 14:17:42

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: agm041292887).

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 agm041292887
data_agm041292887
_cell_length_a     3.72846
_cell_length_b     3.72846
_cell_length_c     9.89149
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.50530
_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
  Hf1 Hf 0.50000 0.00000 0.25346 1.00000
  Hf2 Hf 0.00000 0.50000 0.74654 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.64076 1.00000
  Si4 Si 0.00000 0.50000 0.35924 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.86511 1.00000
  Ni3 Ni 0.00000 0.50000 0.13489 1.00000
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