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SrHgH6

Alexandria ALEX

Alex-ID: agm115961377 · Space group: P1 (#1)

Basic Information

Formula
SrHgH6
Alex-ID
agm115961377
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.63
ų
Cell a
3.9860
Å
Cell b
11.8808
Å
Cell c
3.9822
Å
α angle
90.55
°
β angle
120.26
°
γ angle
87.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHgH6
Sr
1.00 · 12.5%
Hg
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.2315
eV/atom
Corrected total energy
-23.3409
eV
Raw total energy
-23.3409
eV

Electronic Structure

Indirect band gap
1.8772
eV
Direct band gap
2.6435
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1955_spg8

Decomposition

HgH4 SrH2

Computed at

2025-06-26 22:13:26

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: agm115961377).

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 agm115961377
data_agm115961377
_cell_length_a     3.98597
_cell_length_b     11.88083
_cell_length_c     3.98221
_cell_angle_alpha  90.54583
_cell_angle_beta   120.26313
_cell_angle_gamma  87.00318
_cell_volume       162.63009
_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 0.37746 0.54266 0.41903 1.00000
  Hg1 Hg 0.76140 0.28318 0.10293 1.00000
  H1 H 0.15840 0.97642 0.79586 1.00000
  H2 H 0.44756 0.78264 0.28487 1.00000
  H3 H 0.15722 0.02414 0.67284 1.00000
  H4 H 0.34294 0.80651 0.38584 1.00000
  H5 H 0.05895 0.46622 0.75679 1.00000
  H6 H 0.69606 0.61824 0.08185 1.00000
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