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LiHf5As6

Alexandria ALEX

Alex-ID: agm006126232 · Space group: C2/m (#12)

Basic Information

Formula
LiHf5As6
Alex-ID
agm006126232
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.52
ų
Cell a
6.6197
Å
Cell b
6.6197
Å
Cell c
6.6277
Å
α angle
99.60
°
β angle
99.60
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHf5As6
As
6.00 · 50.0%
Hf
5.00 · 41.7%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.9422
eV/atom
Corrected total energy
-90.8841
eV
Raw total energy
-90.8841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

LiHf3As4 HfAs

Computed at

2023-08-30 18:42:52.510153

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: agm006126232).

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 agm006126232
data_agm006126232
_cell_length_a     6.61968
_cell_length_b     6.61968
_cell_length_c     6.62773
_cell_angle_alpha  99.59821
_cell_angle_beta   99.59821
_cell_angle_gamma  119.85869
_cell_volume       237.52090
_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
  As1 As 0.41035 0.08208 0.24700 1.00000
  As2 As 0.91792 0.58965 0.75300 1.00000
  As3 As 0.24506 0.24506 0.75443 1.00000
  As4 As 0.75494 0.75494 0.24557 1.00000
  As5 As 0.08208 0.41035 0.24700 1.00000
  As6 As 0.58965 0.91792 0.75300 1.00000
  Hf1 Hf 0.83423 0.16577 0.50000 1.00000
  Hf2 Hf 0.66511 0.33489 1.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.33489 0.66511 0.00000 1.00000
  Hf5 Hf 0.16577 0.83423 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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