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SrTl2Hg3

Alexandria ALEX

Alex-ID: agm040841250 · Space group: Cmmm (#65)

Basic Information

Formula
SrTl2Hg3
Alex-ID
agm040841250
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
176.21
ų
Cell a
4.9789
Å
Cell b
4.8313
Å
Cell c
7.7339
Å
α angle
90.00
°
β angle
108.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTl2Hg3
Sr
1.00 · 16.7%
Tl
2.00 · 33.3%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.2147
eV/atom
Corrected total energy
-8.7929
eV
Raw total energy
-8.7929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
3.2920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

SrHg3 Tl

Computed at

2025-04-13 20:44:35

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: agm040841250).

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 agm040841250
data_agm040841250
_cell_length_a     4.97895
_cell_length_b     4.83132
_cell_length_c     7.73386
_cell_angle_alpha  90.00000
_cell_angle_beta   108.71034
_cell_angle_gamma  90.00000
_cell_volume       176.20566
_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 0.50000 1.00000
  Tl1 Tl 0.32348 0.00000 0.14917 1.00000
  Tl2 Tl 0.67652 0.00000 0.85083 1.00000
  Hg1 Hg 0.83261 0.50000 0.17135 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.16739 0.50000 0.82865 1.00000
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