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ScInHg3

Alexandria ALEX

Alex-ID: agm005802190 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ScInHg3
Alex-ID
agm005802190
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
261.53
ų
Cell a
5.4957
Å
Cell b
6.1114
Å
Cell c
8.3648
Å
α angle
111.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScInHg3
Sc
2.00 · 20.0%
In
2.00 · 20.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.0456
eV/atom
Corrected total energy
-20.8237
eV
Raw total energy
-20.8237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
6.1292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

Sc5InHg6 ScIn2Hg Hg

Computed at

2023-07-05 17:17:02.812691

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: agm005802190).

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 agm005802190
data_agm005802190
_cell_length_a     5.49572
_cell_length_b     6.11138
_cell_length_c     8.36479
_cell_angle_alpha  111.42627
_cell_angle_beta   90.00130
_cell_angle_gamma  90.00000
_cell_volume       261.52694
_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 0.75000 0.17729 0.35458 1.00000
  Sc2 Sc 0.25000 0.82271 0.64542 1.00000
  In1 In 0.75000 0.63315 0.26629 1.00000
  In2 In 0.25000 0.36685 0.73371 1.00000
  Hg1 Hg 0.75000 0.59292 0.67541 1.00000
  Hg2 Hg 0.75000 0.08249 0.67541 1.00000
  Hg3 Hg 0.25000 0.91751 0.32459 1.00000
  Hg4 Hg 0.25000 0.40708 0.32459 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
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