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Li2Hf3Ga4

Alexandria ALEX

Alex-ID: agm005609980 · Space group: C2/m (#12)

Basic Information

Formula
Li2Hf3Ga4
Alex-ID
agm005609980
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.89
ų
Cell a
4.3131
Å
Cell b
5.3595
Å
Cell c
8.1244
Å
α angle
114.75
°
β angle
90.00
°
γ angle
113.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Hf3Ga4
Li
2.00 · 22.2%
Hf
3.00 · 33.3%
Ga
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.3411
eV/atom
Corrected total energy
-48.8751
eV
Raw total energy
-48.8750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0553
eV
DOS at Fermi level
4.1919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Li2Ga HfGa

Computed at

2023-06-27 08:28:49.800055

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: agm005609980).

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 agm005609980
data_agm005609980
_cell_length_a     4.31309
_cell_length_b     5.35953
_cell_length_c     8.12437
_cell_angle_alpha  114.75266
_cell_angle_beta   90.00000
_cell_angle_gamma  113.72673
_cell_volume       152.89393
_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 0.61990 0.23980 0.28923 1.00000
  Li2 Li 0.38010 0.76020 0.71077 1.00000
  Hf1 Hf 0.66204 0.32409 0.66985 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Hf3 Hf 0.33796 0.67591 0.33015 1.00000
  Ga1 Ga 0.71316 0.42631 0.05826 1.00000
  Ga2 Ga 0.28684 0.57369 0.94174 1.00000
  Ga3 Ga 0.93458 0.86916 0.60877 1.00000
  Ga4 Ga 0.06542 0.13084 0.39123 1.00000
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