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Sc6Hg3Pd2Au

Alexandria ALEX

Alex-ID: agm044886952 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Hg3Pd2Au
Alex-ID
agm044886952
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.80
ų
Cell a
7.6294
Å
Cell b
7.6294
Å
Cell c
8.4679
Å
α angle
57.21
°
β angle
122.79
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Hg3Pd2Au
Sc
6.00 · 50.0%
Hg
3.00 · 25.0%
Pd
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.6312
eV/atom
Corrected total energy
-60.3090
eV
Raw total energy
-60.3090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Sc3Hg2Au Sc4HgPd3 ScHg

Computed at

2024-12-20 11:07:55

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: agm044886952).

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 agm044886952
data_agm044886952
_cell_length_a     7.62939
_cell_length_b     7.62939
_cell_length_c     8.46792
_cell_angle_alpha  57.21393
_cell_angle_beta   122.78607
_cell_angle_gamma  143.13466
_cell_volume       242.80409
_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 0.42197 0.57803 0.76544 1.00000
  Sc2 Sc 0.24561 0.75439 0.23085 1.00000
  Sc3 Sc 0.57803 0.42197 0.23456 1.00000
  Sc4 Sc 0.09099 0.90901 0.76794 1.00000
  Sc5 Sc 0.75439 0.24561 0.76915 1.00000
  Sc6 Sc 0.90901 0.09099 0.23206 1.00000
  Hg1 Hg 0.16808 0.83192 0.50298 1.00000
  Hg2 Hg 0.83192 0.16808 0.49702 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.33284 0.66716 0.99943 1.00000
  Pd2 Pd 0.66716 0.33284 0.00057 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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