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Cs3Sr2HgF9

Alexandria ALEX

Alex-ID: agm042015976 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs3Sr2HgF9
Alex-ID
agm042015976
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
326.44
ų
Cell a
6.7486
Å
Cell b
6.7486
Å
Cell c
8.2765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sr2HgF9
Cs
3.00 · 20.0%
Sr
2.00 · 13.3%
Hg
1.00 · 6.7%
F
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-3.2190
eV/atom
Corrected total energy
-67.3799
eV
Raw total energy
-67.3799
eV

Electronic Structure

Indirect band gap
3.6615
eV
Direct band gap
3.7506
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_98_spg164

Decomposition

Cs2HgF4 CsSrF3 SrF2

Computed at

2024-12-06 23:09:25.617183

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: agm042015976).

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 agm042015976
data_agm042015976
_cell_length_a     6.74863
_cell_length_b     6.74863
_cell_length_c     8.27654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       326.44493
_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
  Cs1 Cs 0.33333 0.66667 0.65751 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.66667 0.33333 0.34249 1.00000
  Sr1 Sr 0.33333 0.66667 0.16809 1.00000
  Sr2 Sr 0.66667 0.33333 0.83191 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  F1 F 0.83526 0.16474 0.66260 1.00000
  F2 F 0.83526 0.67053 0.66260 1.00000
  F3 F 0.32947 0.16474 0.66260 1.00000
  F4 F 0.67053 0.83526 0.33740 1.00000
  F5 F 0.16474 0.32947 0.33740 1.00000
  F6 F 0.16474 0.83526 0.33740 1.00000
  F7 F 0.50000 0.00000 0.00000 1.00000
  F8 F 0.00000 0.50000 0.00000 1.00000
  F9 F 0.50000 0.50000 0.00000 1.00000
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