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Sc3(InHg)4

Alexandria ALEX

Alex-ID: agm010000720 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3(InHg)4
Alex-ID
agm010000720
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
259.14
ų
Cell a
17.2805
Å
Cell b
17.2805
Å
Cell c
3.2204
Å
α angle
79.28
°
β angle
79.28
°
γ angle
15.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(InHg)4
Sc
3.00 · 27.3%
In
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.1580
eV/atom
Corrected total energy
-33.2551
eV
Raw total energy
-33.2551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.8980
Total magnetisation
0.0132
μB

Additional Information

Prototype ID

A3B4C4_414_spg2

Decomposition

Sc5InHg6 ScIn2Hg Hg

Computed at

2024-03-11 09:37:58.614921

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: agm010000720).

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 agm010000720
data_agm010000720
_cell_length_a     17.28047
_cell_length_b     17.28047
_cell_length_c     3.22040
_cell_angle_alpha  79.27800
_cell_angle_beta   79.27800
_cell_angle_gamma  15.92394
_cell_volume       259.14437
_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 0.36871 0.36871 0.76014 1.00000
  Sc2 Sc 0.63129 0.63129 0.23986 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  In1 In 0.91334 0.91334 0.17047 1.00000
  In2 In 0.72208 0.72208 0.56777 1.00000
  In3 In 0.27792 0.27792 0.43223 1.00000
  In4 In 0.08666 0.08666 0.82953 1.00000
  Hg1 Hg 0.45736 0.45736 0.08566 1.00000
  Hg2 Hg 0.54264 0.54264 0.91434 1.00000
  Hg3 Hg 0.17283 0.17283 0.65547 1.00000
  Hg4 Hg 0.82717 0.82717 0.34453 1.00000
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