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Sc3Hg

Alexandria ALEX

Alex-ID: agm005494292 · Space group: Cmcm (#63)

Basic Information

Formula
Sc3Hg
Alex-ID
agm005494292
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
184.04
ų
Cell a
6.2436
Å
Cell b
6.2436
Å
Cell c
4.8272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
77.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Hg
Sc
6.00 · 75.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.1969
eV/atom
Corrected total energy
-40.2867
eV
Raw total energy
-40.2867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1817_spg63

Decomposition

Sc2Hg Sc

Computed at

2023-03-19 04:19:20.696971

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: agm005494292).

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 agm005494292
data_agm005494292
_cell_length_a     6.24355
_cell_length_b     6.24355
_cell_length_c     4.82718
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  77.96799
_cell_volume       184.03913
_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 0.89464 0.89464 0.75000 1.00000
  Sc2 Sc 0.10536 0.10536 0.25000 1.00000
  Sc3 Sc 0.82064 0.40171 0.75000 1.00000
  Sc4 Sc 0.17936 0.59829 0.25000 1.00000
  Sc5 Sc 0.40171 0.82064 0.75000 1.00000
  Sc6 Sc 0.59829 0.17936 0.25000 1.00000
  Hg1 Hg 0.68482 0.68482 0.25000 1.00000
  Hg2 Hg 0.31518 0.31518 0.75000 1.00000
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