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Sc5CdHg6

Alexandria ALEX

Alex-ID: agm065301488 · Space group: Cmmm (#65)

Basic Information

Formula
Sc5CdHg6
Alex-ID
agm065301488
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
261.32
ų
Cell a
7.8477
Å
Cell b
7.8477
Å
Cell c
7.0568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5CdHg6
Sc
5.00 · 41.7%
Cd
1.00 · 8.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.3479
eV/atom
Corrected total energy
-38.9221
eV
Raw total energy
-38.9221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3096
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Sc3CdHg4 ScHg

Computed at

2024-11-29 15:43:50.192353

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: agm065301488).

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 agm065301488
data_agm065301488
_cell_length_a     7.84772
_cell_length_b     7.84772
_cell_length_c     7.05679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.03744
_cell_volume       261.32478
_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 0.67041 0.32959 0.00000 1.00000
  Sc2 Sc 0.34145 0.65855 0.50000 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.65855 0.34145 0.50000 1.00000
  Sc5 Sc 0.32959 0.67041 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.82991 0.17009 0.74569 1.00000
  Hg2 Hg 0.82991 0.17009 0.25431 1.00000
  Hg3 Hg 0.50000 0.50000 0.23765 1.00000
  Hg4 Hg 0.50000 0.50000 0.76235 1.00000
  Hg5 Hg 0.17009 0.82991 0.74569 1.00000
  Hg6 Hg 0.17009 0.82991 0.25431 1.00000
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