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Sc2HgH3

Alexandria ALEX

Alex-ID: agm005808009 · Space group: C2/m (#12)

Basic Information

Formula
Sc2HgH3
Alex-ID
agm005808009
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.07
ų
Cell a
3.3935
Å
Cell b
6.0111
Å
Cell c
7.9565
Å
α angle
109.40
°
β angle
90.00
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2HgH3
Sc
4.00 · 33.3%
Hg
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.5946
eV/atom
Corrected total energy
-52.6211
eV
Raw total energy
-52.6211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0632
eV
DOS at Fermi level
4.6824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_183_spg12

Decomposition

Sc2HgH2 Hg ScH2

Computed at

2023-07-10 00:00:07.741157

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: agm005808009).

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 agm005808009
data_agm005808009
_cell_length_a     3.39353
_cell_length_b     6.01107
_cell_length_c     7.95650
_cell_angle_alpha  109.40495
_cell_angle_beta   90.00000
_cell_angle_gamma  106.39593
_cell_volume       146.06686
_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 0.48306 0.96611 0.77572 1.00000
  Sc2 Sc 0.51694 0.03389 0.22428 1.00000
  Sc3 Sc 0.83773 0.67547 0.40069 1.00000
  Sc4 Sc 0.16227 0.32453 0.59931 1.00000
  Hg1 Hg 0.83388 0.66777 0.93293 1.00000
  Hg2 Hg 0.16612 0.33223 0.06707 1.00000
  H1 H 0.32818 0.65636 0.55202 1.00000
  H2 H 0.98795 0.97589 0.63840 1.00000
  H3 H 0.62008 0.24015 0.68906 1.00000
  H4 H 0.37992 0.75985 0.31094 1.00000
  H5 H 0.01205 0.02411 0.36160 1.00000
  H6 H 0.67182 0.34364 0.44798 1.00000
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