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Sc4TlCd2Hg

Alexandria ALEX

Alex-ID: agm037863755 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc4TlCd2Hg
Alex-ID
agm037863755
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.49
ų
Cell a
8.6941
Å
Cell b
8.6941
Å
Cell c
8.6941
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4TlCd2Hg
Sc
4.00 · 50.0%
Tl
1.00 · 12.5%
Cd
2.00 · 25.0%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.3144
eV/atom
Corrected total energy
-32.4154
eV
Raw total energy
-32.4154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6827
Total magnetisation
0.0321
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

Sc2TlCd Sc3CdHg2 Sc3TlCd2

Computed at

2024-11-29 16:13:12.058058

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: agm037863755).

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 agm037863755
data_agm037863755
_cell_length_a     8.69415
_cell_length_b     8.69415
_cell_length_c     8.69415
_cell_angle_alpha  33.51900
_cell_angle_beta   33.51900
_cell_angle_gamma  33.51900
_cell_volume       178.48867
_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 0.62348 0.62348 0.62348 1.00000
  Sc2 Sc 0.12641 0.12641 0.12641 1.00000
  Sc3 Sc 0.87359 0.87359 0.87359 1.00000
  Sc4 Sc 0.37652 0.37652 0.37652 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.24989 0.24989 0.24989 1.00000
  Cd2 Cd 0.75011 0.75011 0.75011 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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