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Sc6HgPd5

Alexandria ALEX

Alex-ID: agm006110110 · Space group: Cmmm (#65)

Basic Information

Formula
Sc6HgPd5
Alex-ID
agm006110110
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
225.10
ų
Cell a
4.7289
Å
Cell b
6.7120
Å
Cell c
7.4922
Å
α angle
90.00
°
β angle
108.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6HgPd5
Sc
6.00 · 50.0%
Hg
1.00 · 8.3%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.7970
eV/atom
Corrected total energy
-73.8784
eV
Raw total energy
-73.8784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.8515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Sc4HgPd3 ScPd

Computed at

2023-09-06 02:53:52.631022

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: agm006110110).

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 agm006110110
data_agm006110110
_cell_length_a     4.72886
_cell_length_b     6.71198
_cell_length_c     7.49217
_cell_angle_alpha  90.00000
_cell_angle_beta   108.81345
_cell_angle_gamma  90.00002
_cell_volume       225.09689
_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 0.83078 0.74588 0.65946 1.00000
  Sc2 Sc 0.83078 0.25413 0.65946 1.00000
  Sc3 Sc 0.50000 0.25992 0.00000 1.00000
  Sc4 Sc 0.50000 0.74008 1.00000 1.00000
  Sc5 Sc 0.16922 0.74587 0.34054 1.00000
  Sc6 Sc 0.16922 0.25412 0.34054 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66252 0.50000 0.33045 1.00000
  Pd2 Pd 0.33332 0.00000 0.66537 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.66668 1.00000 0.33463 1.00000
  Pd5 Pd 0.33748 0.50000 0.66955 1.00000
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