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ScTlHg

Alexandria ALEX

Alex-ID: agm003142016 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ScTlHg
Alex-ID
agm003142016
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
234.72
ų
Cell a
4.8894
Å
Cell b
4.8894
Å
Cell c
11.3373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTlHg
Sc
2.00 · 33.3%
Tl
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
1.0290
eV/atom
Formation energy
0.7637
eV/atom
Corrected total energy
-13.5355
eV
Raw total energy
-13.5355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
5.4172
Total magnetisation
1.7463
μB

Additional Information

Prototype ID

ABC_659_spg194

Decomposition

Tl ScHg

Computed at

2015-07-15 18:38:51

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: agm003142016).

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 agm003142016
data_agm003142016
_cell_length_a     4.88944
_cell_length_b     4.88944
_cell_length_c     11.33727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       234.72392
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.25000 1.00000
  Tl2 Tl 0.00000 0.00000 0.75000 1.00000
  Hg1 Hg 0.33333 0.66667 0.25000 1.00000
  Hg2 Hg 0.66667 0.33333 0.75000 1.00000
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