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ScHg2C

Alexandria ALEX

Alex-ID: agm002806830 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
ScHg2C
Alex-ID
agm002806830
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
157.68
ų
Cell a
8.3221
Å
Cell b
8.3221
Å
Cell c
6.3097
Å
α angle
48.74
°
β angle
48.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScHg2C
Sc
2.00 · 25.0%
C
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8331
eV/atom
Formation energy
0.5753
eV/atom
Corrected total energy
-27.9519
eV
Raw total energy
-27.9519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Sc2Hg2C C Hg

Computed at

2017-01-27 08:48:44

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: agm002806830).

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 agm002806830
data_agm002806830
_cell_length_a     8.32211
_cell_length_b     8.32211
_cell_length_c     6.30970
_cell_angle_alpha  48.74060
_cell_angle_beta   48.74060
_cell_angle_gamma  90.00000
_cell_volume       157.68218
_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 0.00000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.52427 0.12500 0.25000 1.00000
  Hg2 Hg 0.22573 0.62500 0.25000 1.00000
  Hg3 Hg 0.37500 0.47573 0.75000 1.00000
  Hg4 Hg 0.87500 0.77427 0.75000 1.00000
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