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Sr4HgF10

Alexandria ALEX

Alex-ID: agm005996095 · Space group: I4/m (#87)

Basic Information

Formula
Sr4HgF10
Alex-ID
agm005996095
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
246.28
ų
Cell a
5.8177
Å
Cell b
7.1269
Å
Cell c
7.1269
Å
α angle
80.41
°
β angle
65.91
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4HgF10
Sr
4.00 · 26.7%
Hg
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-3.7385
eV/atom
Corrected total energy
-77.4014
eV
Raw total energy
-77.4014
eV

Electronic Structure

Indirect band gap
3.5555
eV
Direct band gap
3.6272
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

SrHgF4 SrF2

Computed at

2023-08-08 04:03:34.682319

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: agm005996095).

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 agm005996095
data_agm005996095
_cell_length_a     5.81775
_cell_length_b     7.12694
_cell_length_c     7.12694
_cell_angle_alpha  80.41051
_cell_angle_beta   65.91121
_cell_angle_gamma  65.91118
_cell_volume       246.27524
_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 0.39980 0.80137 0.39903 1.00000
  Sr2 Sr 0.79883 0.60097 0.80137 1.00000
  Sr3 Sr 0.20117 0.39903 0.19863 1.00000
  Sr4 Sr 0.60020 0.19863 0.60097 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.65443 0.29650 0.90187 1.00000
  F3 F 0.04907 0.09813 0.29650 1.00000
  F4 F 0.44370 0.90187 0.70350 1.00000
  F5 F 0.85280 0.70350 0.09813 1.00000
  F6 F 0.34557 0.70350 0.09813 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.14720 0.29650 0.90187 1.00000
  F9 F 0.55630 0.09813 0.29650 1.00000
  F10 F 0.95093 0.90187 0.70350 1.00000
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