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Sc5Hg2Pt2Rh

Alexandria ALEX

Alex-ID: agm005132384 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc5Hg2Pt2Rh
Alex-ID
agm005132384
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
412.39
ų
Cell a
3.3427
Å
Cell b
11.1073
Å
Cell c
11.1073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Hg2Pt2Rh
Sc
10.00 · 50.0%
Hg
4.00 · 20.0%
Pt
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.7424
eV/atom
Corrected total energy
-118.6612
eV
Raw total energy
-118.6612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Sc8Hg4PtRh3 Sc5(Hg2Pt)2 Sc2Pt Sc4HgPt3

Computed at

2022-07-15 04:20:42.122197

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: agm005132384).

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 agm005132384
data_agm005132384
_cell_length_a     3.34266
_cell_length_b     11.10731
_cell_length_c     11.10731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.39135
_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 0.50000 0.18504 0.08187 1.00000
  Sc2 Sc 0.50000 0.81496 0.91813 1.00000
  Sc3 Sc 0.50000 0.08187 0.81496 1.00000
  Sc4 Sc 0.50000 0.68504 0.41813 1.00000
  Sc5 Sc 0.50000 0.91813 0.18504 1.00000
  Sc6 Sc 0.50000 0.31496 0.58187 1.00000
  Sc7 Sc 0.50000 0.58187 0.68504 1.00000
  Sc8 Sc 0.50000 0.41813 0.31496 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.66768 0.16768 1.00000
  Hg2 Hg 0.00000 0.33232 0.83232 1.00000
  Hg3 Hg 0.00000 0.16768 0.33232 1.00000
  Hg4 Hg 0.00000 0.83232 0.66768 1.00000
  Pt1 Pt 0.00000 0.13535 0.63535 1.00000
  Pt2 Pt 0.00000 0.86465 0.36465 1.00000
  Pt3 Pt 0.00000 0.63535 0.86465 1.00000
  Pt4 Pt 0.00000 0.36465 0.13535 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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