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ScTlHg

Alexandria ALEX

Alex-ID: agm003142002 · Space group: Cm (#8)

Basic Information

Formula
ScTlHg
Alex-ID
agm003142002
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
142.69
ų
Cell a
6.1702
Å
Cell b
6.4474
Å
Cell c
4.5731
Å
α angle
110.83
°
β angle
112.49
°
γ angle
103.02
°

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
0.1138
eV/atom
Formation energy
-0.1516
eV/atom
Corrected total energy
-19.0270
eV
Raw total energy
-19.0270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0494
eV
DOS at Fermi level
3.2162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_230_spg8

Decomposition

Tl ScHg

Computed at

2015-04-24 01:19:15

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: agm003142002).

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 agm003142002
data_agm003142002
_cell_length_a     6.17018
_cell_length_b     6.44738
_cell_length_c     4.57313
_cell_angle_alpha  110.83397
_cell_angle_beta   112.48965
_cell_angle_gamma  103.01847
_cell_volume       142.68700
_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 0.14433 0.96907 0.07307 1.00000
  Sc2 Sc 0.63998 0.15330 0.91908 1.00000
  Tl1 Tl 0.64366 0.82986 0.26036 1.00000
  Tl2 Tl 0.65273 0.48183 0.58971 1.00000
  Hg1 Hg 0.15762 0.29463 0.73948 1.00000
  Hg2 Hg 0.14852 0.63966 0.40998 1.00000
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