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SrLi2HfF8

Alexandria ALEX

Alex-ID: agm002156286 · Space group: I-4 (#82)

Basic Information

Formula
SrLi2HfF8
Alex-ID
agm002156286
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
151.17
ų
Cell a
5.2429
Å
Cell b
5.2423
Å
Cell c
6.6336
Å
α angle
113.29
°
β angle
113.29
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2HfF8
Sr
1.00 · 8.3%
Li
2.00 · 16.7%
Hf
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-3.8949
eV/atom
Corrected total energy
-73.5741
eV
Raw total energy
-73.5741
eV

Electronic Structure

Indirect band gap
6.9921
eV
Direct band gap
7.0249
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

SrHfF6 LiF

Computed at

2018-06-13 10:18:28

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: agm002156286).

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 agm002156286
data_agm002156286
_cell_length_a     5.24292
_cell_length_b     5.24232
_cell_length_c     6.63359
_cell_angle_alpha  113.28596
_cell_angle_beta   113.29418
_cell_angle_gamma  89.98323
_cell_volume       151.16785
_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
  Sr1 Sr 0.99996 0.00012 0.00003 1.00000
  Li1 Li 0.25005 0.75014 0.50015 1.00000
  Li2 Li 0.49995 0.50005 0.99988 1.00000
  Hf1 Hf 0.75000 0.24999 0.49998 1.00000
  F1 F 0.60273 0.00365 0.62658 1.00000
  F2 F 0.11945 0.27555 0.81529 1.00000
  F3 F 0.99636 0.97603 0.37331 1.00000
  F4 F 0.37695 0.39733 0.37347 1.00000
  F5 F 0.02392 0.62295 0.62666 1.00000
  F6 F 0.72404 0.30396 0.18461 1.00000
  F7 F 0.69625 0.53961 0.81550 1.00000
  F8 F 0.46040 0.88066 0.18455 1.00000
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