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Li2Hf(CuSn)2

Alexandria ALEX

Alex-ID: agm024154544 · Space group: R-3m (#166)

Basic Information

Formula
Li2Hf(CuSn)2
Alex-ID
agm024154544
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.85
ų
Cell a
8.2866
Å
Cell b
8.2866
Å
Cell c
8.2866
Å
α angle
30.99
°
β angle
30.99
°
γ angle
30.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Hf(CuSn)2
Li
2.00 · 28.6%
Hf
1.00 · 14.3%
Cu
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.2579
eV/atom
Corrected total energy
-31.9118
eV
Raw total energy
-31.9118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2963
eV
DOS at Fermi level
2.1684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Hf10CuSn7 Li2CuSn2 Li2CuSn Cu

Computed at

2025-05-19 09:50:48

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: agm024154544).

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 agm024154544
data_agm024154544
_cell_length_a     8.28661
_cell_length_b     8.28661
_cell_length_c     8.28661
_cell_angle_alpha  30.99293
_cell_angle_beta   30.99293
_cell_angle_gamma  30.99293
_cell_volume       133.84658
_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
  Li1 Li 0.86886 0.86886 0.86886 1.00000
  Li2 Li 0.13114 0.13114 0.13114 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.38358 0.38358 0.38358 1.00000
  Cu2 Cu 0.61642 0.61642 0.61642 1.00000
  Sn1 Sn 0.25681 0.25681 0.25681 1.00000
  Sn2 Sn 0.74319 0.74319 0.74319 1.00000
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