Navigation

HEAS Data Platform · Materials Science Database

SrTh(ZnHg)2

Alexandria ALEX

Alex-ID: agm046709025 · Space group: P-3m1 (#164)

Basic Information

Formula
SrTh(ZnHg)2
Alex-ID
agm046709025
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
155.81
ų
Cell a
4.7973
Å
Cell b
4.7973
Å
Cell c
7.8176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTh(ZnHg)2
Sr
1.00 · 16.7%
Th
1.00 · 16.7%
Zn
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.3117
eV/atom
Corrected total energy
-14.2606
eV
Raw total energy
-14.2606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
4.5821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

SrHg2 ThZn2

Computed at

2025-04-14 13:49:30

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: agm046709025).

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 agm046709025
data_agm046709025
_cell_length_a     4.79728
_cell_length_b     4.79728
_cell_length_c     7.81760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       155.80954
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.70635 1.00000
  Zn2 Zn 0.66667 0.33333 0.29365 1.00000
  Hg1 Hg 0.33333 0.66667 0.28143 1.00000
  Hg2 Hg 0.66667 0.33333 0.71857 1.00000
Get direct link