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Sc3(Ag2Hg)2

Alexandria ALEX

Alex-ID: agm005686503 · Space group: C2/c (#15)

Basic Information

Formula
Sc3(Ag2Hg)2
Alex-ID
agm005686503
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
366.51
ų
Cell a
5.1049
Å
Cell b
8.6650
Å
Cell c
8.6650
Å
α angle
76.30
°
β angle
82.00
°
γ angle
82.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(Ag2Hg)2
Sc
6.00 · 33.3%
Ag
8.00 · 44.4%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.2116
eV/atom
Corrected total energy
-66.0510
eV
Raw total energy
-66.0510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
10.9484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Sc2AgHg3 ScAg2

Computed at

2023-06-28 04:35:48.783065

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: agm005686503).

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 agm005686503
data_agm005686503
_cell_length_a     5.10494
_cell_length_b     8.66501
_cell_length_c     8.66500
_cell_angle_alpha  76.29775
_cell_angle_beta   82.00355
_cell_angle_gamma  82.00355
_cell_volume       366.50944
_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 0.08147 0.95616 0.71210 1.00000
  Sc2 Sc 0.41853 0.28790 0.04384 1.00000
  Sc3 Sc 0.91853 0.04384 0.28790 1.00000
  Sc4 Sc 0.58147 0.71210 0.95616 1.00000
  Sc5 Sc 0.25000 0.37006 0.62994 1.00000
  Sc6 Sc 0.75000 0.62994 0.37006 1.00000
  Ag1 Ag 0.52370 0.06314 0.82619 1.00000
  Ag2 Ag 0.97630 0.17381 0.93686 1.00000
  Ag3 Ag 0.47630 0.93686 0.17381 1.00000
  Ag4 Ag 0.02370 0.82619 0.06314 1.00000
  Ag5 Ag 0.63552 0.85328 0.59726 1.00000
  Ag6 Ag 0.86448 0.40274 0.14672 1.00000
  Ag7 Ag 0.36448 0.14672 0.40274 1.00000
  Ag8 Ag 0.13552 0.59726 0.85328 1.00000
  Hg1 Hg 0.19074 0.74300 0.48445 1.00000
  Hg2 Hg 0.30926 0.51555 0.25700 1.00000
  Hg3 Hg 0.80926 0.25700 0.51555 1.00000
  Hg4 Hg 0.69074 0.48445 0.74300 1.00000
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