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Li3HfZn2

Alexandria ALEX

Alex-ID: agm071803752 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Li3HfZn2
Alex-ID
agm071803752
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
96.58
ų
Cell a
4.9406
Å
Cell b
4.9406
Å
Cell c
4.5686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3HfZn2
Li
3.00 · 50.0%
Hf
1.00 · 16.7%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
0.0476
eV/atom
Corrected total energy
-17.9659
eV
Raw total energy
-17.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Hf2Zn Li2Zn

Computed at

2024-09-13 13:49:02.494416

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: agm071803752).

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 agm071803752
data_agm071803752
_cell_length_a     4.94058
_cell_length_b     4.94058
_cell_length_c     4.56857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       96.57522
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.66667 0.33333 0.00000 1.00000
  Zn2 Zn 0.33333 0.66667 0.00000 1.00000
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