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Sc5Sn4Hg

Alexandria ALEX

Alex-ID: agm003659633 · Space group: I4 (#79)

Basic Information

Formula
Sc5Sn4Hg
Alex-ID
agm003659633
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
250.37
ų
Cell a
5.9477
Å
Cell b
7.1371
Å
Cell c
7.1371
Å
α angle
80.00
°
β angle
65.38
°
γ angle
65.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Sn4Hg
Sc
5.00 · 50.0%
Sn
4.00 · 40.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2367
eV/atom
Formation energy
-0.3678
eV/atom
Corrected total energy
-51.7077
eV
Raw total energy
-51.7077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Sc5Sn3Hg Sc6Sn5 Hg

Computed at

2022-04-08 01:05:41.417695

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: agm003659633).

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 agm003659633
data_agm003659633
_cell_length_a     5.94768
_cell_length_b     7.13711
_cell_length_c     7.13711
_cell_angle_alpha  80.00185
_cell_angle_beta   65.37528
_cell_angle_gamma  65.37528
_cell_volume       250.36515
_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 0.87365 0.40560 0.77639 1.00000
  Sc2 Sc 0.27925 0.77639 0.59440 1.00000
  Sc3 Sc 0.65004 0.22361 0.40560 1.00000
  Sc4 Sc 0.05564 0.59440 0.22361 1.00000
  Sc5 Sc 0.65248 1.00000 1.00000 1.00000
  Sn1 Sn 0.36034 0.38407 0.82363 1.00000
  Sn2 Sn 0.74441 0.82363 0.61593 1.00000
  Sn3 Sn 0.18397 0.17637 0.38407 1.00000
  Sn4 Sn 0.56804 0.61593 0.17637 1.00000
  Hg1 Hg 0.14247 0.00000 0.00000 1.00000
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