Navigation

HEAS Data Platform · Materials Science Database

SrTh3Hg8

Alexandria ALEX

Alex-ID: agm017116627 · Space group: Cmmm (#65)

Basic Information

Formula
SrTh3Hg8
Alex-ID
agm017116627
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
316.01
ų
Cell a
9.4421
Å
Cell b
9.4421
Å
Cell c
5.0348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTh3Hg8
Sr
1.00 · 8.3%
Th
3.00 · 25.0%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.2451
eV/atom
Corrected total energy
-29.7854
eV
Raw total energy
-29.7854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
8.1602
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_578_spg12

Decomposition

SrHg2 ThHg2

Computed at

2024-11-01 08:06:49.083983

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: agm017116627).

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 agm017116627
data_agm017116627
_cell_length_a     9.44209
_cell_length_b     9.44209
_cell_length_c     5.03475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.24991
_cell_volume       316.00740
_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 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.75386 0.24614 0.50000 1.00000
  Th3 Th 0.24614 0.75386 0.50000 1.00000
  Hg1 Hg 0.64722 0.81385 0.50000 1.00000
  Hg2 Hg 0.56559 0.89953 0.00000 1.00000
  Hg3 Hg 0.35278 0.18615 0.50000 1.00000
  Hg4 Hg 0.89953 0.56559 0.00000 1.00000
  Hg5 Hg 0.81385 0.64722 0.50000 1.00000
  Hg6 Hg 0.43441 0.10047 0.00000 1.00000
  Hg7 Hg 0.10047 0.43441 0.00000 1.00000
  Hg8 Hg 0.18615 0.35278 0.50000 1.00000
Get direct link