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Sc4In3Hg4

Alexandria ALEX

Alex-ID: agm005705308 · Space group: Immm (#71)

Basic Information

Formula
Sc4In3Hg4
Alex-ID
agm005705308
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
269.05
ų
Cell a
3.4061
Å
Cell b
9.1996
Å
Cell c
9.8884
Å
α angle
117.72
°
β angle
99.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4In3Hg4
Sc
4.00 · 36.4%
In
3.00 · 27.3%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1923
eV/atom
Formation energy
-0.1340
eV/atom
Corrected total energy
-36.5533
eV
Raw total energy
-36.5533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_216_spg71

Decomposition

ScIn2Hg ScHg

Computed at

2023-06-29 22:54:35.532460

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: agm005705308).

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 agm005705308
data_agm005705308
_cell_length_a     3.40615
_cell_length_b     9.19956
_cell_length_c     9.88839
_cell_angle_alpha  117.71910
_cell_angle_beta   99.91749
_cell_angle_gamma  90.00000
_cell_volume       269.05255
_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 0.74295 0.24295 0.48590 1.00000
  Sc2 Sc 0.25705 0.75705 0.51410 1.00000
  Sc3 Sc 0.50000 0.77510 1.00000 1.00000
  Sc4 Sc 0.50000 0.22490 0.00000 1.00000
  In1 In 0.90340 0.90340 0.80680 1.00000
  In2 In 0.09660 0.09660 0.19320 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.66478 0.46183 0.32956 1.00000
  Hg2 Hg 0.33522 0.13226 0.67044 1.00000
  Hg3 Hg 0.33522 0.53817 0.67044 1.00000
  Hg4 Hg 0.66478 0.86774 0.32956 1.00000
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