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LiHfInBr6

Alexandria ALEX

Alex-ID: agm064501622 · Space group: P312 (#149)

Basic Information

Formula
LiHfInBr6
Alex-ID
agm064501622
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
307.72
ų
Cell a
7.0213
Å
Cell b
7.0213
Å
Cell c
7.2075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHfInBr6
Li
1.00 · 11.1%
Hf
1.00 · 11.1%
In
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.2727
eV/atom
Corrected total energy
-36.1282
eV
Raw total energy
-36.1282
eV

Electronic Structure

Indirect band gap
2.2838
eV
Direct band gap
2.4836
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_101_spg1

Decomposition

Hf(InBr3)2 HfBr4 LiBr

Computed at

2025-02-07 08:53:10

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: agm064501622).

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 agm064501622
data_agm064501622
_cell_length_a     7.02134
_cell_length_b     7.02134
_cell_length_c     7.20749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       307.71921
_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 0.33333 0.66667 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  In1 In 0.66667 0.33333 0.00000 1.00000
  Br1 Br 0.68120 0.70978 0.28892 1.00000
  Br2 Br 0.02858 0.70978 0.71108 1.00000
  Br3 Br 0.29022 0.31880 0.71108 1.00000
  Br4 Br 0.68120 0.97142 0.71108 1.00000
  Br5 Br 0.02858 0.31880 0.28892 1.00000
  Br6 Br 0.29022 0.97142 0.28892 1.00000
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