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Sc5(HgTe)2

Alexandria ALEX

Alex-ID: agm009586358 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Sc5(HgTe)2
Alex-ID
agm009586358
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
426.05
ų
Cell a
8.2543
Å
Cell b
8.2543
Å
Cell c
7.6201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5(HgTe)2
Sc
10.00 · 55.6%
Hg
4.00 · 22.2%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.7163
eV/atom
Corrected total energy
-90.2200
eV
Raw total energy
-90.2200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.6680
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A2B2C5_267_spg64

Decomposition

Sc2Hg ScHg ScTe

Computed at

2024-05-15 13:55:19.604743

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: agm009586358).

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 agm009586358
data_agm009586358
_cell_length_a     8.25430
_cell_length_b     8.25430
_cell_length_c     7.62007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.85321
_cell_volume       426.05032
_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 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.79518 0.53454 0.66419 1.00000
  Sc4 Sc 0.46546 0.20482 0.33581 1.00000
  Sc5 Sc 0.96546 0.70482 0.16419 1.00000
  Sc6 Sc 0.29518 0.03454 0.83581 1.00000
  Sc7 Sc 0.20482 0.46546 0.33581 1.00000
  Sc8 Sc 0.53454 0.79518 0.66419 1.00000
  Sc9 Sc 0.03454 0.29518 0.83581 1.00000
  Sc10 Sc 0.70482 0.96546 0.16419 1.00000
  Hg1 Hg 0.86310 0.86310 0.86594 1.00000
  Hg2 Hg 0.13690 0.13690 0.13406 1.00000
  Hg3 Hg 0.63690 0.63690 0.36594 1.00000
  Hg4 Hg 0.36310 0.36310 0.63406 1.00000
  Te1 Te 0.20475 0.79525 0.50000 1.00000
  Te2 Te 0.70475 0.29525 0.00000 1.00000
  Te3 Te 0.79525 0.20475 0.50000 1.00000
  Te4 Te 0.29525 0.70475 0.00000 1.00000
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