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Sc3Hg2Pt

Alexandria ALEX

Alex-ID: agm005707353 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3Hg2Pt
Alex-ID
agm005707353
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
246.31
ų
Cell a
4.8009
Å
Cell b
7.7177
Å
Cell c
6.9947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Hg2Pt
Sc
6.00 · 50.0%
Hg
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.6735
eV/atom
Corrected total energy
-59.6916
eV
Raw total energy
-59.6916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
6.9197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Sc6Hg5Pt Sc5(Hg2Pt)2 Sc2Pt

Computed at

2023-08-24 19:33:07.167698

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: agm005707353).

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 agm005707353
data_agm005707353
_cell_length_a     4.80092
_cell_length_b     7.71769
_cell_length_c     6.99471
_cell_angle_alpha  89.99978
_cell_angle_beta   89.99930
_cell_angle_gamma  71.87849
_cell_volume       246.31311
_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 0.82676 0.34654 0.77559 1.00000
  Sc2 Sc 0.50000 0.00000 0.24411 1.00000
  Sc3 Sc 0.17324 0.65346 0.22441 1.00000
  Sc4 Sc 0.82670 0.34654 0.22441 1.00000
  Sc5 Sc 0.17330 0.65346 0.77559 1.00000
  Sc6 Sc 0.50000 1.00000 0.75589 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.33136 0.33729 0.50000 1.00000
  Hg4 Hg 0.66864 0.66271 0.50000 1.00000
  Pt1 Pt 0.35180 0.29640 0.00000 1.00000
  Pt2 Pt 0.64820 0.70360 1.00000 1.00000
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