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Sc2CdInHg5

Alexandria ALEX

Alex-ID: agm005176322 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Sc2CdInHg5
Alex-ID
agm005176322
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
456.45
ų
Cell a
8.6765
Å
Cell b
8.6765
Å
Cell c
8.6257
Å
α angle
120.19
°
β angle
120.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2CdInHg5
Sc
4.00 · 22.2%
Cd
2.00 · 11.1%
In
2.00 · 11.1%
Hg
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2283
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-36.0406
eV
Raw total energy
-36.0406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.0935
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Sc2CdHg3 ScIn2Hg ScCdIn2 Hg

Computed at

2023-01-19 13:54:12.570248

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: agm005176322).

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 agm005176322
data_agm005176322
_cell_length_a     8.67651
_cell_length_b     8.67651
_cell_length_c     8.62572
_cell_angle_alpha  120.19500
_cell_angle_beta   120.19500
_cell_angle_gamma  90.00000
_cell_volume       456.44679
_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 0.11690 0.38310 0.00000 1.00000
  Sc2 Sc 0.61690 0.11690 0.00000 1.00000
  Sc3 Sc 0.38310 0.88310 1.00000 1.00000
  Sc4 Sc 0.88310 0.61690 0.00000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  In1 In 0.25000 0.25000 0.50000 1.00000
  In2 In 0.75000 0.75000 0.50000 1.00000
  Hg1 Hg 0.93942 0.43942 0.26875 1.00000
  Hg2 Hg 0.67067 0.17067 0.73125 1.00000
  Hg3 Hg 0.06058 0.56058 0.73125 1.00000
  Hg4 Hg 0.17067 0.06058 0.73125 1.00000
  Hg5 Hg 0.56058 0.67067 0.73125 1.00000
  Hg6 Hg 0.82933 0.93942 0.26875 1.00000
  Hg7 Hg 0.43942 0.32933 0.26875 1.00000
  Hg8 Hg 0.32933 0.82933 0.26875 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.00000 0.00000 0.00000 1.00000
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