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SrTh6Hg2H

Alexandria ALEX

Alex-ID: agm007236735 · Space group: Fm-3m (#225)

Basic Information

Formula
SrTh6Hg2H
Alex-ID
agm007236735
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
294.74
ų
Cell a
7.4700
Å
Cell b
7.4700
Å
Cell c
7.4700
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTh6Hg2H
Sr
1.00 · 10.0%
Th
6.00 · 60.0%
Hg
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.8034
eV/atom
Formation energy
0.5771
eV/atom
Corrected total energy
-44.4140
eV
Raw total energy
-44.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

ThHg SrHg ThH2 Th

Computed at

2024-07-10 01:45:41.351470

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: agm007236735).

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 agm007236735
data_agm007236735
_cell_length_a     7.46996
_cell_length_b     7.46996
_cell_length_c     7.46996
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       294.74072
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.72802 0.72802 0.27198 1.00000
  Th2 Th 0.72802 0.27198 0.27198 1.00000
  Th3 Th 0.72802 0.27198 0.72802 1.00000
  Th4 Th 0.27198 0.72802 0.27198 1.00000
  Th5 Th 0.27198 0.72802 0.72802 1.00000
  Th6 Th 0.27198 0.27198 0.72802 1.00000
  Hg1 Hg 0.75000 0.75000 0.75000 1.00000
  Hg2 Hg 0.25000 0.25000 0.25000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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