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Sr12Hg5H2

Alexandria ALEX

Alex-ID: agm003370200 · Space group: C2/m (#12)

Basic Information

Formula
Sr12Hg5H2
Alex-ID
agm003370200
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
743.54
ų
Cell a
9.4329
Å
Cell b
9.4865
Å
Cell c
10.1034
Å
α angle
106.05
°
β angle
90.00
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr12Hg5H2
Sr
12.00 · 63.2%
Hg
5.00 · 26.3%
H
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.2823
eV/atom
Corrected total energy
-33.9215
eV
Raw total energy
-33.9215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
18.1942
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_71_spg12

Decomposition

Sr4Hg3 Sr SrH2

Computed at

2022-02-06 21:59:36.425727

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: agm003370200).

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 agm003370200
data_agm003370200
_cell_length_a     9.43294
_cell_length_b     9.48650
_cell_length_c     10.10342
_cell_angle_alpha  106.05362
_cell_angle_beta   90.00000
_cell_angle_gamma  119.81343
_cell_volume       743.54101
_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 0.02774 0.05547 0.20492 1.00000
  Sr2 Sr 0.14324 0.71346 0.94225 1.00000
  Sr3 Sr 0.57022 0.71346 0.94225 1.00000
  Sr4 Sr 0.09214 0.69217 0.41610 1.00000
  Sr5 Sr 0.60003 0.69217 0.41610 1.00000
  Sr6 Sr 0.50581 0.01163 0.72258 1.00000
  Sr7 Sr 0.49419 0.98837 0.27742 1.00000
  Sr8 Sr 0.90786 0.30783 0.58390 1.00000
  Sr9 Sr 0.39997 0.30783 0.58390 1.00000
  Sr10 Sr 0.85676 0.28654 0.05775 1.00000
  Sr11 Sr 0.42978 0.28654 0.05775 1.00000
  Sr12 Sr 0.97226 0.94453 0.79508 1.00000
  Hg1 Hg 0.30481 0.60961 0.64108 1.00000
  Hg2 Hg 0.27548 0.55097 0.15402 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.72452 0.44903 0.84598 1.00000
  Hg5 Hg 0.69519 0.39039 0.35892 1.00000
  H1 H 0.84093 0.00000 0.00000 1.00000
  H2 H 0.15907 1.00000 1.00000 1.00000
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