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Sc5Hg3

Alexandria ALEX

Alex-ID: agm005535461 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sc5Hg3
Alex-ID
agm005535461
Elements
2
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
361.53
ų
Cell a
4.7107
Å
Cell b
6.2597
Å
Cell c
12.2602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Hg3
Sc
10.00 · 62.5%
Hg
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.2899
eV/atom
Corrected total energy
-70.1192
eV
Raw total energy
-70.1192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_395_spg55

Decomposition

Sc2Hg ScHg

Computed at

2023-05-28 01:39:49.906119

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: agm005535461).

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 agm005535461
data_agm005535461
_cell_length_a     4.71074
_cell_length_b     6.25970
_cell_length_c     12.26018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.52615
_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 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.59799 0.26928 1.00000
  Sc4 Sc 0.00000 0.40201 0.73072 1.00000
  Sc5 Sc 0.00000 0.09799 0.23072 1.00000
  Sc6 Sc 0.00000 0.90201 0.76928 1.00000
  Sc7 Sc 0.50000 0.81007 0.11167 1.00000
  Sc8 Sc 0.50000 0.18993 0.88833 1.00000
  Sc9 Sc 0.50000 0.31007 0.38833 1.00000
  Sc10 Sc 0.50000 0.68993 0.61167 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.50000 0.84748 0.35700 1.00000
  Hg4 Hg 0.50000 0.15252 0.64300 1.00000
  Hg5 Hg 0.50000 0.34748 0.14300 1.00000
  Hg6 Hg 0.50000 0.65252 0.85700 1.00000
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