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Sc4In2Hg5

Alexandria ALEX

Alex-ID: agm005675743 · Space group: C2/m (#12)

Basic Information

Formula
Sc4In2Hg5
Alex-ID
agm005675743
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.60
ų
Cell a
4.7070
Å
Cell b
6.3982
Å
Cell c
8.5848
Å
α angle
91.01
°
β angle
105.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4In2Hg5
Sc
4.00 · 36.4%
In
2.00 · 18.2%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.2615
eV/atom
Corrected total energy
-35.5462
eV
Raw total energy
-35.5462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
7.0489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_440_spg12

Decomposition

Sc5InHg6 ScIn2Hg Hg

Computed at

2023-06-22 13:04:15.167187

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: agm005675743).

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 agm005675743
data_agm005675743
_cell_length_a     4.70701
_cell_length_b     6.39819
_cell_length_c     8.58481
_cell_angle_alpha  91.01144
_cell_angle_beta   105.91124
_cell_angle_gamma  89.99999
_cell_volume       248.59601
_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 0.32235 0.06201 0.64471 1.00000
  Sc2 Sc 0.04146 0.73877 0.08292 1.00000
  Sc3 Sc 0.67765 0.93799 0.35529 1.00000
  Sc4 Sc 0.95854 0.26123 0.91708 1.00000
  In1 In 0.40664 0.52654 0.81328 1.00000
  In2 In 0.59336 0.47346 0.18672 1.00000
  Hg1 Hg 0.77793 0.33603 0.55586 1.00000
  Hg2 Hg 0.22207 0.66397 0.44414 1.00000
  Hg3 Hg 0.86055 0.79948 0.72111 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.13945 0.20052 0.27889 1.00000
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