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HEAS Data Platform · Materials Science Database

Sc5AgHg

Alexandria ALEX

Alex-ID: agm003759846 · Space group: C2/c (#15)

Basic Information

Formula
Sc5AgHg
Alex-ID
agm003759846
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
329.26
ų
Cell a
5.9072
Å
Cell b
5.9072
Å
Cell c
9.5566
Å
α angle
95.90
°
β angle
95.90
°
γ angle
93.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5AgHg
Sc
10.00 · 71.4%
Ag
2.00 · 14.3%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2094
eV/atom
Formation energy
-0.0177
eV/atom
Corrected total energy
-69.9872
eV
Raw total energy
-69.9872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
19.9303
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC5_366_spg15

Decomposition

Sc2Ag Sc2Hg Sc

Computed at

2022-04-19 19:58:48.634828

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: agm003759846).

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 agm003759846
data_agm003759846
_cell_length_a     5.90724
_cell_length_b     5.90724
_cell_length_c     9.55659
_cell_angle_alpha  95.89858
_cell_angle_beta   95.89858
_cell_angle_gamma  93.09517
_cell_volume       329.25695
_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 0.99693 0.62718 0.17936 1.00000
  Sc2 Sc 0.23739 0.47144 0.49125 1.00000
  Sc3 Sc 0.62718 0.99693 0.67936 1.00000
  Sc4 Sc 0.83794 0.16206 0.25000 1.00000
  Sc5 Sc 0.52856 0.76261 0.00875 1.00000
  Sc6 Sc 0.47144 0.23739 0.99125 1.00000
  Sc7 Sc 0.16206 0.83794 0.75000 1.00000
  Sc8 Sc 0.37282 0.00307 0.32064 1.00000
  Sc9 Sc 0.76261 0.52856 0.50875 1.00000
  Sc10 Sc 0.00307 0.37282 0.82064 1.00000
  Ag1 Ag 0.48307 0.51693 0.25000 1.00000
  Ag2 Ag 0.51693 0.48307 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
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