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Sc4In3Hg

Alexandria ALEX

Alex-ID: agm016828006 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc4In3Hg
Alex-ID
agm016828006
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.27
ų
Cell a
8.9922
Å
Cell b
8.9922
Å
Cell c
8.9922
Å
α angle
150.28
°
β angle
150.28
°
γ angle
42.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4In3Hg
Sc
4.00 · 50.0%
In
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.4061
eV/atom
Corrected total energy
-37.2451
eV
Raw total energy
-37.2451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
5.4098
Total magnetisation
1.0511
μB

Additional Information

Prototype ID

AB3C4_605_spg139

Decomposition

ScIn ScHg

Computed at

2024-12-20 09:55:40

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: agm016828006).

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 agm016828006
data_agm016828006
_cell_length_a     8.99218
_cell_length_b     8.99218
_cell_length_c     8.99218
_cell_angle_alpha  150.27960
_cell_angle_beta   150.27960
_cell_angle_gamma  42.53114
_cell_volume       178.26779
_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 0.87661 0.37661 0.50000 1.00000
  Sc2 Sc 0.12339 0.62339 0.50000 1.00000
  Sc3 Sc 0.62339 0.12339 0.50000 1.00000
  Sc4 Sc 0.37661 0.87661 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.74939 0.74939 0.00000 1.00000
  In3 In 0.25061 0.25061 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
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