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Hf5CuSn2

Alexandria ALEX

Alex-ID: agm003473264 · Space group: Cmcm (#63)

Basic Information

Formula
Hf5CuSn2
Alex-ID
agm003473264
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
396.99
ų
Cell a
4.8016
Å
Cell b
7.2964
Å
Cell c
11.9997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5CuSn2
Hf
10.00 · 62.5%
Cu
2.00 · 12.5%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.5365
eV/atom
Formation energy
0.2291
eV/atom
Corrected total energy
-120.2003
eV
Raw total energy
-120.2003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0251
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_419_spg63

Decomposition

Hf5CuSn3 Hf2Cu Hf5Sn3

Computed at

2022-03-23 12:54:10.638693

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: agm003473264).

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 agm003473264
data_agm003473264
_cell_length_a     4.80156
_cell_length_b     7.29638
_cell_length_c     11.99973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.21035
_cell_volume       396.98940
_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 0.89257 0.78514 0.88012 1.00000
  Hf2 Hf 0.89257 0.78514 0.61988 1.00000
  Hf3 Hf 0.31021 0.62043 0.48652 1.00000
  Hf4 Hf 0.31021 0.62043 0.01348 1.00000
  Hf5 Hf 0.69574 0.39149 0.25000 1.00000
  Hf6 Hf 0.30426 0.60851 0.75000 1.00000
  Hf7 Hf 0.68979 0.37957 0.51348 1.00000
  Hf8 Hf 0.68979 0.37957 0.98652 1.00000
  Hf9 Hf 0.10743 0.21486 0.11988 1.00000
  Hf10 Hf 0.10743 0.21486 0.38012 1.00000
  Cu1 Cu 0.70373 0.40746 0.75000 1.00000
  Cu2 Cu 0.29627 0.59254 0.25000 1.00000
  Sn1 Sn 0.89221 0.78441 0.37154 1.00000
  Sn2 Sn 0.89221 0.78441 0.12846 1.00000
  Sn3 Sn 0.10779 0.21559 0.62846 1.00000
  Sn4 Sn 0.10779 0.21559 0.87154 1.00000
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