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LiHfSn

Alexandria ALEX

Alex-ID: agm005681069 · Space group: C2/m (#12)

Basic Information

Formula
LiHfSn
Alex-ID
agm005681069
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.67
ų
Cell a
3.1832
Å
Cell b
5.2051
Å
Cell c
8.9062
Å
α angle
113.42
°
β angle
90.00
°
γ angle
107.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHfSn
Li
2.00 · 33.3%
Hf
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-0.2111
eV/atom
Corrected total energy
-33.0065
eV
Raw total energy
-33.0065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
3.5725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9204_spg12

Decomposition

Li8Sn3 Hf5Sn3 Hf5Sn4

Computed at

2023-06-17 19:06:27.000336

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: agm005681069).

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 agm005681069
data_agm005681069
_cell_length_a     3.18324
_cell_length_b     5.20506
_cell_length_c     8.90620
_cell_angle_alpha  113.41934
_cell_angle_beta   90.00001
_cell_angle_gamma  107.80518
_cell_volume       127.67068
_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 0.34302 0.68604 0.42251 1.00000
  Li2 Li 0.65698 0.31396 0.57749 1.00000
  Hf1 Hf 0.66858 0.33717 0.07782 1.00000
  Hf2 Hf 0.33142 0.66283 0.92218 1.00000
  Sn1 Sn 0.99642 0.99284 0.74651 1.00000
  Sn2 Sn 0.00358 0.00716 0.25349 1.00000
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